2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 678320
• 分子式: C24H25F3N2O4
• 平均质量: 462.4615096
• 单一同位素质量: 462.17664195
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1ccccc1C(F)(F)F)c1ccccc1C
• InChI: InChI=1S/C24H25F3N2O4/c1-16-7-3-5-9-18(16)23(14-21(31)29(22(23)32)11-12-33-2)13-20(30)28-15-17-8-4-6-10-19(17)24(25,26)27/h3-10H,11-15H2,1-2H3,(H,28,30)
• InChIKey: HCWKXIDZIOVEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.091769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0728369
• LogD (pH = 7.4): 3.0728369
• Log P: 3.0728369
• 摩尔折射率: 116.0049 cm^3
• 极化性: 43.64781 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7