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

• ChemBase编号: 406472
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCc1cccc(c1)OC)c1ccccc1C
• InChI: InChI=1S/C26H32N2O5/c1-19-8-4-5-11-22(19)26(18-24(30)28(25(26)31)14-7-15-32-2)17-23(29)27-13-12-20-9-6-10-21(16-20)33-3/h4-6,8-11,16H,7,12-15,17-18H2,1-3H3,(H,27,29)
• InChIKey: LTOVTVYPHJTLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.539646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3859382
• LogD (pH = 7.4): 2.3859382
• Log P: 2.3859382
• 摩尔折射率: 126.1148 cm^3
• 极化性: 48.760105 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.51
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9