2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 343394
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccncc1)CC)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C24H27N3O4/c1-3-26(16-17-10-12-25-13-11-17)21(28)14-24(18-4-8-20(31-2)9-5-18)15-22(29)27(23(24)30)19-6-7-19/h4-5,8-13,19H,3,6-7,14-16H2,1-2H3
• InChIKey: NXKHQUNDFANFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-cyclopropyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2896434
• LogD (pH = 7.4): 1.3976278
• Log P: 1.3992474
• 摩尔折射率: 115.1093 cm^3
• 极化性: 44.679077 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 6