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

• ChemBase ID: 346409
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CNC(=O)CCC2(CCC(=O)N2)Cc2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C23H27ClN2O4/c1-29-19-8-5-17(13-20(19)30-2)15-25-21(27)9-11-23(12-10-22(28)26-23)14-16-3-6-18(24)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: OHXNOLIVQRBCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.8506267
• Molar Refractivity: 115.787 cm^3
• Polarizability: 45.09897 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.336444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8506267
• LogD (pH = 7.4): 2.8506262

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -3.23
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2