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17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4-carboxamide
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ChemBase ID:
129375
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Molecular Formular:
C21H26N2O4
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Molecular Mass:
370.44214
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Monoisotopic Mass:
370.18925732
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SMILES and InChIs
SMILES:
C1CC1CN1CCC23CC(=O)CCC2(O)C1Cc1ccc(C(=O)N)c(c31)O
Canonical SMILES:
O=C1CCC2(C3(C1)CCN(C2Cc1c3c(O)c(cc1)C(=O)N)CC1CC1)O
InChI:
InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)
InChIKey:
RYIDHLJADOKWFM-UHFFFAOYSA-N
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Cite this record
CBID:129375 http://www.chembase.cn/molecule-129375.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4-carboxamide
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IUPAC Traditional name
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17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4-carboxamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.8811445
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.4855962
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LogD (pH = 7.4)
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0.124002516
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Log P
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0.45865405
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Molar Refractivity
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101.0398 cm3
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Polarizability
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38.796593 Å3
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Polar Surface Area
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103.86 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent