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(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-pentylpyrrolidine-2-carboxamide
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ChemBase ID:
195609
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Molecular Formular:
C18H22N2O4
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Molecular Mass:
330.37828
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Monoisotopic Mass:
330.15795719
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SMILES and InChIs
SMILES:
N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCCCC)CCC1=O
Canonical SMILES:
CCCCCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
InChI:
InChI=1S/C18H22N2O4/c1-2-3-6-11-19-16(22)14-9-10-15(21)20(14)17-12-7-4-5-8-13(12)18(23)24-17/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3,(H,19,22)/t14-,17?/m0/s1
InChIKey:
ZPXVRCNDLIKLKX-MBIQTGHCSA-N
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Cite this record
CBID:195609 http://www.chembase.cn/molecule-195609.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-pentylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-pentylpyrrolidine-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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14.934396
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.2015107
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LogD (pH = 7.4)
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2.2015107
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Log P
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2.2015107
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Molar Refractivity
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87.5845 cm3
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Polarizability
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34.14769 Å3
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Polar Surface Area
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75.71 Å2
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Rotatable Bonds
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6
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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