2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 754314
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCO)CC)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1)CC
• InChI: InChI=1S/C24H26N2O6/c1-2-25(10-11-27)21(28)13-24(18-6-4-3-5-7-18)14-22(29)26(23(24)30)15-17-8-9-19-20(12-17)32-16-31-19/h3-9,12,27H,2,10-11,13-16H2,1H3
• InChIKey: CVSMNSXEGXZDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-ethyl-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2421579
• LogD (pH = 7.4): 1.242158
• Log P: 1.242158
• 摩尔折射率: 115.651 cm^3
• 极化性: 45.061386 Å^3
• 极化表面积: 96.38 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.31
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 7