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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
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ChemBase ID:
195556
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Molecular Formular:
C25H27NO6
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Molecular Mass:
437.48498
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Monoisotopic Mass:
437.18383759
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SMILES and InChIs
SMILES:
c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCc1cc(c(cc1)OC)OC)C
Canonical SMILES:
COc1ccc(cc1OC)CCNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
InChI:
InChI=1S/C25H27NO6/c1-15-11-21(24-17-5-4-6-18(17)25(28)32-22(24)12-15)31-14-23(27)26-10-9-16-7-8-19(29-2)20(13-16)30-3/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,26,27)
InChIKey:
XZBNXOWORNZLJS-UHFFFAOYSA-N
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Cite this record
CBID:195556 http://www.chembase.cn/molecule-195556.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
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IUPAC Traditional name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide
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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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14.728954
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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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3.407406
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LogD (pH = 7.4)
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3.407406
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Log P
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3.407406
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Molar Refractivity
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119.5884 cm3
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Polarizability
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46.15514 Å3
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Polar Surface Area
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83.09 Å2
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Rotatable Bonds
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8
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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