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

• ChemBase编号: 520050
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCCc1ncccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCCc1ccccn1)c1ccccc1C
• InChI: InChI=1S/C23H27N3O4/c1-17-7-3-4-9-19(17)23(16-21(28)26(22(23)29)13-14-30-2)15-20(27)25-12-10-18-8-5-6-11-24-18/h3-9,11H,10,12-16H2,1-2H3,(H,25,27)
• InChIKey: RHCPTIWOOQTNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.497239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2518033
• LogD (pH = 7.4): 1.2952158
• Log P: 1.2958006
• 摩尔折射率: 112.0515 cm^3
• 极化性: 43.50776 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 1.35
• LOG S: -4.68
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 8