2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 784639
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(C(F)(F)F)cccc1)C)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1C(F)(F)F)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18F3N3O3/c1-20(9-10-6-4-5-7-11(10)16(17,18)19)13(23)8-12-14(24)22(3)15(25)21(12)2/h4-7,12H,8-9H2,1-3H3
• InChIKey: CXHMWBYRTSRUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.183051
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.166815
• LogD (pH = 7.4): 1.166815
• Log P: 1.1668152
• 摩尔折射率: 83.5707 cm^3
• 极化性: 31.068314 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5