N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 459293
• Molecular Formular: C19H21ClN2O2S
• Molecular Mass: 376.90024
• Monoisotopic Mass: 376.1012266
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1sccc1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1ccccc1Cl)CCCc1cccs1
• InChI: InChI=1S/C19H21ClN2O2S/c20-17-8-2-1-5-14(17)12-22-13-15(11-19(22)24)21-18(23)9-3-6-16-7-4-10-25-16/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2,(H,21,23)
• InChIKey: HVSWWFLLTFWJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4019117
• LogD (pH = 7.4): 3.4019117
• Log P: 3.4019117
• Molar Refractivity: 99.8486 cm^3
• Polarizability: 38.72517 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -4.59
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7