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

• ChemBase编号: 680417
• 分子式: C15H16F3N3O4
• 平均质量: 359.3004496
• 单一同位素质量: 359.10929067
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(OC(F)(F)F)ccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O4/c1-20-11(13(23)21(2)14(20)24)7-12(22)19-8-9-4-3-5-10(6-9)25-15(16,17)18/h3-6,11H,7-8H2,1-2H3,(H,19,22)
• InChIKey: LAOOKZAEKBMUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4964021
• LogD (pH = 7.4): 1.4964019
• Log P: 1.4964021
• 摩尔折射率: 75.7706 cm^3
• 极化性: 30.04629 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6