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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
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ChemBase ID:
224828
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Molecular Formular:
C27H31NO6
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Molecular Mass:
465.53814
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Monoisotopic Mass:
465.21513772
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SMILES and InChIs
SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)ccc1OC
InChI:
InChI=1S/C27H31NO6/c1-17(2)16-33-20-7-8-21-18(3)22(27(30)34-24(21)15-20)9-11-26(29)28-13-12-19-6-10-23(31-4)25(14-19)32-5/h6-8,10,14-15H,1,9,11-13,16H2,2-5H3,(H,28,29)
InChIKey:
YZPTVULMEDHIFD-UHFFFAOYSA-N
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Cite this record
CBID:224828 http://www.chembase.cn/molecule-224828.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
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IUPAC Traditional name
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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide
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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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15.104052
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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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3.9786649
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LogD (pH = 7.4)
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3.9786654
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Log P
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3.9786654
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Molar Refractivity
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129.9759 cm3
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Polarizability
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50.387844 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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11
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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