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

• ChemBase编号: 632209
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)NCCc1c(OC)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCCc2ccccc2OC)CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H26N2O5/c1-25-21(27)15-23(22(25)28,17-8-10-18(29-2)11-9-17)14-20(26)24-13-12-16-6-4-5-7-19(16)30-3/h4-11H,12-15H2,1-3H3,(H,24,26)
• InChIKey: FHQXVJWRSIJHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7018611
• LogD (pH = 7.4): 1.7018611
• Log P: 1.7018611
• 摩尔折射率: 111.6279 cm^3
• 极化性: 43.304688 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 2.04
• LOG S: -5.13
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6