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

• ChemBase编号: 575324
• 分子式: C13H11F4N3O3
• 平均质量: 333.2383528
• 单一同位素质量: 333.07365411
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C13H11F4N3O3/c14-9-2-1-8(13(15,16)17)3-7(9)4-18-10(21)6-20-11(22)5-19-12(20)23/h1-3H,4-6H2,(H,18,21)(H,19,23)
• InChIKey: LSPAQYCFWQUKRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.256378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41318837
• LogD (pH = 7.4): 0.41259894
• Log P: 0.4131959
• 摩尔折射率: 69.549 cm^3
• 极化性: 25.559917 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.21
• LOG S: -3.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5