3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-phenylpropyl)propanamide

• ChemBase ID: 327322
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 398.17610579
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCCCc2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C23H27ClN2O2/c24-20-10-8-19(9-11-20)17-23(15-13-22(28)26-23)14-12-21(27)25-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,27)(H,26,28)
• InChIKey: NQGPVCVGLAAMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.899199
• LogD (pH = 7.4): 3.899199
• Log P: 3.8991992
• Molar Refractivity: 112.2166 cm^3
• Polarizability: 43.7263 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.84
• LOG S: -4.23
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9