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2-[3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7(12),8,10,18-tetraen-16-yl]butan-2-ol
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ChemBase ID:
127719
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Molecular Formular:
C28H37NO4
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Molecular Mass:
451.59768
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Monoisotopic Mass:
451.27225867
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SMILES and InChIs
SMILES:
OC(C)(CC)C1CC23C=CC1(OC)C1Oc4c5c(ccc4OC)CC2N(CCC315)CC1CC1
Canonical SMILES:
CCC(C1CC23C=CC1(OC)C1C43CCN(C2Cc2c4c(O1)c(OC)cc2)CC1CC1)(O)C
InChI:
InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3
InChIKey:
QRKTXOUBZSDKCE-UHFFFAOYSA-N
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Cite this record
CBID:127719 http://www.chembase.cn/molecule-127719.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7(12),8,10,18-tetraen-16-yl]butan-2-ol
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IUPAC Traditional name
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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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Chemspider ID
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Unique Ingredient Identifier
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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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14.691802
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.19549878
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LogD (pH = 7.4)
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0.94020057
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Log P
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3.2289855
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Molar Refractivity
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128.3375 cm3
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Polarizability
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50.260323 Å3
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Polar Surface Area
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51.16 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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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent