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

• ChemBase编号: 345551
• 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)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(C(c1ccc(cc1)OC)C)C)c1ccccc1OC
• InChI: InChI=1S/C26H32N2O6/c1-18(19-10-12-20(33-4)13-11-19)27(2)23(29)16-26(21-8-6-7-9-22(21)34-5)17-24(30)28(25(26)31)14-15-32-3/h6-13,18H,14-17H2,1-5H3
• InChIKey: OYBNFRQVVLKRKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0064754
• LogD (pH = 7.4): 2.0064757
• Log P: 2.0064757
• 摩尔折射率: 127.2319 cm^3
• 极化性: 49.5251 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.36
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7