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

• ChemBase ID: 313924
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-28-19-8-4-17(5-9-19)15-24-20(26)10-12-22(13-11-21(27)25-22)14-16-2-6-18(23)7-3-16/h2-9H,10-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: JRCDUJBEQWLVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.008298
• LogD (pH = 7.4): 3.0082977
• Log P: 3.008298
• Molar Refractivity: 109.3238 cm^3
• Polarizability: 42.566765 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.22
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7