2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 603636
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c15-14(16,17)10-4-2-1-3-9(10)5-6-18-11(21)7-20-8-12(22)19-13(20)23/h1-4H,5-8H2,(H,18,21)(H,19,22,23)
• InChIKey: QUQRBCIQXYVZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(2,4-dioxo-1-imidazolidinyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.617713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.55912244
• LogD (pH = 7.4): 0.5565624
• Log P: 0.55915517
• 摩尔折射率: 74.0876 cm^3
• 极化性: 27.466309 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.17
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5