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7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(14),4(9),5,7,15,20-hexaen-10-one
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ChemBase ID:
128034
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Molecular Formular:
C20H19NO5
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Molecular Mass:
353.36856
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Monoisotopic Mass:
353.12632271
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SMILES and InChIs
SMILES:
COc1c(OC)c2c(cc1)C1Cc3c(CCN1C2=O)cc1OCOc1c3
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)N1C2Cc2c(CC1)cc1c(c2)OCO1
InChI:
InChI=1S/C20H19NO5/c1-23-15-4-3-13-14-7-12-9-17-16(25-10-26-17)8-11(12)5-6-21(14)20(22)18(13)19(15)24-2/h3-4,8-9,14H,5-7,10H2,1-2H3
InChIKey:
GIVXYHGHGFITPJ-UHFFFAOYSA-N
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Cite this record
CBID:128034 http://www.chembase.cn/molecule-128034.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(14),4(9),5,7,15,20-hexaen-10-one
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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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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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15.355448
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.4431462
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LogD (pH = 7.4)
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2.4431465
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Log P
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2.4431465
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Molar Refractivity
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94.5251 cm3
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Polarizability
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36.187794 Å3
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Polar Surface Area
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57.23 Å2
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Rotatable Bonds
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2
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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