N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide

• ChemBase ID: 587588
• Molecular Formular: C17H17ClN2O2S
• Molecular Mass: 348.84708
• Monoisotopic Mass: 348.06992647
• SMILES: N1(C(=O)CC(NC(=O)c2cscc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cscc1
• InChI: InChI=1S/C17H17ClN2O2S/c18-14-3-1-2-12(8-14)4-6-20-10-15(9-16(20)21)19-17(22)13-5-7-23-11-13/h1-3,5,7-8,11,15H,4,6,9-10H2,(H,19,22)
• InChIKey: XLTNLVQSBXWTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-carboxamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6888309
• LogD (pH = 7.4): 2.6888309
• Log P: 2.6888309
• Molar Refractivity: 91.4121 cm^3
• Polarizability: 34.856358 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.94
• LOG S: -4.45
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5