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

• ChemBase ID: 492834
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O2/c17-14-7-2-1-4-12(14)9-19-10-13(8-15(19)20)18-16(21)11-5-3-6-11/h1-2,4,7,11,13H,3,5-6,8-10H2,(H,18,21)
• InChIKey: HCUGOQZMMJKCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.989918
• LogD (pH = 7.4): 1.9899181
• Log P: 1.9899181
• Molar Refractivity: 80.881 cm^3
• Polarizability: 31.591278 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -2.95
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4