N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide

• ChemBase ID: 498088
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: N1C(=O)CCC1(CCC(=O)NC(c1ccc(cc1)Cl)c1ccccc1)CC
• Canonical SMILES: CCC1(CCC(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C22H25ClN2O2/c1-2-22(15-13-20(27)25-22)14-12-19(26)24-21(16-6-4-3-5-7-16)17-8-10-18(23)11-9-17/h3-11,21H,2,12-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: IEEKCKXSVPVDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxopyrrolidin-2-yl)propanamide
• Synonyms: N-[(4-chlorophenyl)(phenyl)methyl]-3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.820051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8164053
• LogD (pH = 7.4): 3.816404
• Log P: 3.8164055
• Molar Refractivity: 107.0484 cm^3
• Polarizability: 41.878643 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.63
• LOG S: -4.11
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6