N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 851299
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1ccc(Cl)cc1)CCC1=CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CN(C(=O)CN1CCCC1=O)CCC1=CCCCC1
• InChI: InChI=1S/C21H27ClN2O2/c22-19-10-8-18(9-11-19)15-24(14-12-17-5-2-1-3-6-17)21(26)16-23-13-4-7-20(23)25/h5,8-11H,1-4,6-7,12-16H2
• InChIKey: FLXOJFHTOFWLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-(4-chlorobenzyl)-N-(2-cyclohex-1-en-1-ylethyl)-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.428812
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.166296
• LogD (pH = 7.4): 3.166296
• Log P: 3.166296
• 摩尔折射率: 105.5452 cm^3
• 极化性: 40.530243 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 4.19
• LOG S: -5.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7