N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 542275
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCCc1ccc(c(c1)OC)OC)c1ccccc1C
• InChI: InChI=1S/C26H32N2O6/c1-18-7-5-6-8-20(18)26(17-24(30)28(25(26)31)13-14-32-2)16-23(29)27-12-11-19-9-10-21(33-3)22(15-19)34-4/h5-10,15H,11-14,16-17H2,1-4H3,(H,27,29)
• InChIKey: QAHPYQTUPGQCOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.168307
• LogD (pH = 7.4): 2.168307
• Log P: 2.168307
• 摩尔折射率: 127.7126 cm^3
• 极化性: 49.453705 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.93
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8