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N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide
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ChemBase ID:
154713
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Molecular Formular:
C22H20ClN3O4S
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Molecular Mass:
457.9299
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Monoisotopic Mass:
457.08630482
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SMILES and InChIs
SMILES:
c1ccc2c(c1)CN(c1cc(ccc1O2)Cl)C(=O)NNC(=O)CCSCc1ccco1
Canonical SMILES:
O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCSCc1ccco1
InChI:
InChI=1S/C22H20ClN3O4S/c23-16-7-8-20-18(12-16)26(13-15-4-1-2-6-19(15)30-20)22(28)25-24-21(27)9-11-31-14-17-5-3-10-29-17/h1-8,10,12H,9,11,13-14H2,(H,24,27)(H,25,28)
InChIKey:
CQBVTZDISUKDSX-UHFFFAOYSA-N
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Cite this record
CBID:154713 http://www.chembase.cn/molecule-154713.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide
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6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
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IUPAC Traditional name
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N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9-carbonyl}-3-[(furan-2-ylmethyl)sulfanyl]propanehydrazide
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6-chloro-N'-{3-[(furan-2-ylmethyl)sulfanyl]propanoyl}-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbohydrazide
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Synonyms
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8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic acid 2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]hydrazide
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SC-51322
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8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[3-[(2-Furanylmethyl) thio]-1-oxopropyl]hydrazide
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8-Chloro-2-[3-[(2-furanylmethyl)thio]-1-oxopropyl]-dibenz(Z)[b,f][1,4]oxazepine-10(11H)-carboxylic acid hydrazide
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SC-51322
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.282872
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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3.5907006
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LogD (pH = 7.4)
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3.5857618
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Log P
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3.590764
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Molar Refractivity
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119.4676 cm3
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Polarizability
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45.945087 Å3
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Polar Surface Area
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83.81 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
PZ0132
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Biochem/physiol Actions SC-51322 is a selective EP1 prostanoid receptor antagonist. Legal Information Sold for research purposes under agreement from Pfizer Inc. |
PATENTS
PATENTS
PubChem Patent
Google Patent