2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 321697
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCc1ncccc1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccn1)C)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-26(12-10-17-7-5-6-11-25-17)20(28)15-23(18-8-3-4-9-19(18)24)16-21(29)27(22(23)30)13-14-31-2/h3-9,11H,10,12-16H2,1-2H3
• InChIKey: KSLHFBYURDYLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.54025
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5661266
• LogD (pH = 7.4): 1.6095155
• Log P: 1.6100999
• 摩尔折射率: 116.7118 cm^3
• 极化性: 45.480762 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.25
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8