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5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-methyl-1-benzofuran-5-yl)thiophene-2-carboxamide
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ChemBase ID:
320860
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Molecular Formular:
C20H21N3O3S
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Molecular Mass:
383.46404
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Monoisotopic Mass:
383.13036255
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SMILES and InChIs
SMILES:
N1(C(c2sc(C(=O)Nc3cc4cc(oc4cc3)C)cc2)CCC1)C(=O)CN
Canonical SMILES:
NCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccc2c(c1)cc(o2)C
InChI:
InChI=1S/C20H21N3O3S/c1-12-9-13-10-14(4-5-16(13)26-12)22-20(25)18-7-6-17(27-18)15-3-2-8-23(15)19(24)11-21/h4-7,9-10,15H,2-3,8,11,21H2,1H3,(H,22,25)
InChIKey:
WADFJNKYJTXNOK-UHFFFAOYSA-N
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Cite this record
CBID:320860 http://www.chembase.cn/molecule-320860.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-methyl-1-benzofuran-5-yl)thiophene-2-carboxamide
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IUPAC Traditional name
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5-[1-(2-aminoacetyl)pyrrolidin-2-yl]-N-(2-methyl-1-benzofuran-5-yl)thiophene-2-carboxamide
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Synonyms
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5-(1-glycyl-2-pyrrolidinyl)-N-(2-methyl-1-benzofuran-5-yl)-2-thiophenecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.60587
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-0.308564
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LogD (pH = 7.4)
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1.3755832
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Log P
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2.1788619
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Molar Refractivity
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105.6411 cm3
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Polarizability
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40.80308 Å3
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Polar Surface Area
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88.57 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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H Acceptors
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4
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H Donor
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2
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Log P
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2.14
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LOG S
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-3.83
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Polar Surface Area
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88.57 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent