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(2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
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ChemBase ID:
195651
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Molecular Formular:
C18H16N2O5
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Molecular Mass:
340.33004
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Monoisotopic Mass:
340.10592162
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SMILES and InChIs
SMILES:
N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCc2occc2)CCC1=O
Canonical SMILES:
O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCc1ccco1
InChI:
InChI=1S/C18H16N2O5/c21-15-8-7-14(16(22)19-10-11-4-3-9-24-11)20(15)17-12-5-1-2-6-13(12)18(23)25-17/h1-6,9,14,17H,7-8,10H2,(H,19,22)/t14-,17?/m0/s1
InChIKey:
MQMMDOTWWLDUGO-MBIQTGHCSA-N
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Cite this record
CBID:195651 http://www.chembase.cn/molecule-195651.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S)-N-(furan-2-ylmethyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-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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12.5827265
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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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1.2177627
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LogD (pH = 7.4)
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1.2177602
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Log P
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1.2177628
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Molar Refractivity
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86.1134 cm3
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Polarizability
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33.289387 Å3
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Polar Surface Area
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88.85 Å2
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Rotatable Bonds
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4
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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