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

• ChemBase编号: 345996
• 分子式: C14H13F4N3O3
• 平均质量: 347.2649328
• 单一同位素质量: 347.08930417
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: O=C(NCc1cc(F)ccc1C(F)(F)F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H13F4N3O3/c15-8-1-2-9(14(16,17)18)7(5-8)6-19-11(22)4-3-10-12(23)21-13(24)20-10/h1-2,5,10H,3-4,6H2,(H,19,22)(H2,20,21,23,24)
• InChIKey: SDBUPZHXOFMNTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.596378
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9271156
• LogD (pH = 7.4): 0.9244273
• Log P: 0.9271501
• 摩尔折射率: 73.852 cm^3
• 极化性: 27.34136 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6