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

• ChemBase编号: 319265
• 分子式: C23H23F3N2O4
• 平均质量: 448.4349296
• 单一同位素质量: 448.16099189
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1c(C(F)(F)F)cccc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2ccccc2C(F)(F)F)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H23F3N2O4/c1-27(14-15-8-4-5-9-16(15)23(24,25)26)19(29)12-22(13-20(30)28(2)21(22)31)17-10-6-7-11-18(17)32-3/h4-11H,12-14H2,1-3H3
• InChIKey: BMLDPBCGLUWXQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6723957
• LogD (pH = 7.4): 2.6723957
• Log P: 2.6723957
• 摩尔折射率: 111.2801 cm^3
• 极化性: 41.882668 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.61
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5