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

• ChemBase编号: 680545
• 分子式: C15H15F4N3O3
• 平均质量: 361.2915128
• 单一同位素质量: 361.10495424
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(cc(C(F)(F)F)cc1)F)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O3/c1-21-11(13(24)22(2)14(21)25)6-12(23)20-7-8-3-4-9(5-10(8)16)15(17,18)19/h3-5,11H,6-7H2,1-2H3,(H,20,23)
• InChIKey: VXYXFNPMLMVAMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.085841
• LogD (pH = 7.4): 1.0858401
• Log P: 1.085841
• 摩尔折射率: 78.8904 cm^3
• 极化性: 29.12817 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.33
• LOG S: -2.86
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5