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

• ChemBase编号: 363577
• 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)CCCOC)(CC(=O)N(Cc1ncccc1)C)c1c(Cl)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccn1)C)c1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-26(16-17-8-5-6-11-25-17)20(28)14-23(18-9-3-4-10-19(18)24)15-21(29)27(22(23)30)12-7-13-31-2/h3-6,8-11H,7,12-16H2,1-2H3
• InChIKey: WDGMIOCCGWLRHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4153475
• LogD (pH = 7.4): 1.4328192
• Log P: 1.4330469
• 摩尔折射率: 116.8778 cm^3
• 极化性: 45.479237 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: 1.78
• LOG S: -3.88
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8