N-butyl-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 396829
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCCC)C)c1c(Cl)cccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)CCOC)c1ccccc1Cl)C
• InChI: InChI=1S/C20H27ClN2O4/c1-4-5-10-22(2)17(24)13-20(15-8-6-7-9-16(15)21)14-18(25)23(19(20)26)11-12-27-3/h6-9H,4-5,10-14H2,1-3H3
• InChIKey: JGQVMLMIUPZIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-butyl-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-butyl-2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1087136
• LogD (pH = 7.4): 2.1087136
• Log P: 2.1087136
• 摩尔折射率: 103.9525 cm^3
• 极化性: 40.47545 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.81
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6