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

• ChemBase编号: 845197
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N(CCOc1ccc(cc1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C)C
• InChI: InChI=1S/C26H30N2O4/c1-18-8-12-21(13-9-18)32-15-14-27(3)23(29)16-26(22-7-5-4-6-19(22)2)17-24(30)28(25(26)31)20-10-11-20/h4-9,12-13,20H,10-11,14-17H2,1-3H3
• InChIKey: RUVIVGLTNGPCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3642023
• LogD (pH = 7.4): 3.3642025
• Log P: 3.3642025
• 摩尔折射率: 122.0764 cm^3
• 极化性: 47.25839 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8