2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide

• ChemBase编号: 726463
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccc(cc1)CC)C)c1c(Cl)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl)C
• InChI: InChI=1S/C23H25ClN2O3/c1-4-16-9-11-17(12-10-16)15-25(2)20(27)13-23(14-21(28)26(3)22(23)29)18-7-5-6-8-19(18)24/h5-12H,4,13-15H2,1-3H3
• InChIKey: VULGSPADRKFLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(4-ethylbenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.58943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5142534
• LogD (pH = 7.4): 3.5142534
• Log P: 3.5142534
• 摩尔折射率: 113.2902 cm^3
• 极化性: 43.731094 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: 3.96
• LOG S: -5.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5