3-(3-chlorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 416303
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: N1(C(=O)CCC1)CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCN1CCCC1=O
• InChI: InChI=1S/C21H23ClN2O2/c22-18-9-4-8-17(14-18)19(16-6-2-1-3-7-16)15-20(25)23-11-13-24-12-5-10-21(24)26/h1-4,6-9,14,19H,5,10-13,15H2,(H,23,25)
• InChIKey: LBJRAQSMFZNYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.101542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9697058
• LogD (pH = 7.4): 2.9697058
• Log P: 2.9697058
• 摩尔折射率: 103.3195 cm^3
• 极化性: 40.042614 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7