N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 443717
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CCc1cc(c(cc1)OC)OC)C)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CCN(C(=O)CC2(CC(=O)N(C2=O)C)c2ccccc2OC)C)ccc1OC
• InChI: InChI=1S/C25H30N2O6/c1-26(13-12-17-10-11-20(32-4)21(14-17)33-5)22(28)15-25(16-23(29)27(2)24(25)30)18-8-6-7-9-19(18)31-3/h6-11,14H,12-13,15-16H2,1-5H3
• InChIKey: CEMZASCFDMMWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.552515
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7678659
• LogD (pH = 7.4): 1.767866
• Log P: 1.767866
• 摩尔折射率: 122.9878 cm^3
• 极化性: 47.67614 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.85
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6