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(2S)-N-(2-chlorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
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ChemBase ID:
195584
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Molecular Formular:
C21H19ClN2O6
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Molecular Mass:
430.83836
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Monoisotopic Mass:
430.09316402
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SMILES and InChIs
SMILES:
C1(N2[C@H](C(=O)Nc3c(Cl)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccccc1Cl
InChI:
InChI=1S/C21H19ClN2O6/c1-28-15-9-7-11-17(18(15)29-2)21(27)30-20(11)24-14(8-10-16(24)25)19(26)23-13-6-4-3-5-12(13)22/h3-7,9,14,20H,8,10H2,1-2H3,(H,23,26)/t14-,20?/m0/s1
InChIKey:
BEPPIPGWVFBFAN-PVCZSOGJSA-N
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Cite this record
CBID:195584 http://www.chembase.cn/molecule-195584.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-(2-chlorophenyl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S)-N-(2-chlorophenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
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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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12.094323
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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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2.7393136
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LogD (pH = 7.4)
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2.7393053
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Log P
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2.7393136
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Molar Refractivity
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108.3995 cm3
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Polarizability
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41.532055 Å3
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Polar Surface Area
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94.17 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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L-isomer
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Show
data source
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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