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

• ChemBase编号: 419123
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCCc2c(Cl)cccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O2/c1-17-6-8-18(9-7-17)16-23(14-11-22(28)26-23)13-10-21(27)25-15-12-19-4-2-3-5-20(19)24/h2-9H,10-16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: YZRJBAHLNNSHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.963598
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9680517
• LogD (pH = 7.4): 3.9680517
• Log P: 3.968052
• 摩尔折射率: 112.6568 cm^3
• 极化性: 43.651707 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.13
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8