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4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one
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ChemBase ID:
200176
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Molecular Formular:
C20H19NO4
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Molecular Mass:
337.36916
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Monoisotopic Mass:
337.13140809
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SMILES and InChIs
SMILES:
c12c3c(OCN(C3)Cc3occc3)ccc2c2c(c(=O)o1)CCCC2
Canonical SMILES:
O=c1oc2c3CN(COc3ccc2c2c1CCCC2)Cc1ccco1
InChI:
InChI=1S/C20H19NO4/c22-20-16-6-2-1-5-14(16)15-7-8-18-17(19(15)25-20)11-21(12-24-18)10-13-4-3-9-23-13/h3-4,7-9H,1-2,5-6,10-12H2
InChIKey:
ZKRJXANXZLGFQK-UHFFFAOYSA-N
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Cite this record
CBID:200176 http://www.chembase.cn/molecule-200176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one
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IUPAC Traditional name
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4-(furan-2-ylmethyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.3913872
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LogD (pH = 7.4)
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3.4104884
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Log P
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3.4107375
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Molar Refractivity
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92.4374 cm3
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Polarizability
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35.78846 Å3
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Polar Surface Area
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51.91 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
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent