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

• ChemBase编号: 344406
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCCC)C)c1c(Cl)cccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)C
• InChI: InChI=1S/C18H23ClN2O3/c1-4-5-10-20(2)15(22)11-18(12-16(23)21(3)17(18)24)13-8-6-7-9-14(13)19/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: WUVCTWZFSPZNJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.589436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.155689
• LogD (pH = 7.4): 2.1556892
• Log P: 2.1556892
• 摩尔折射率: 92.909 cm^3
• 极化性: 36.08585 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.54
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4