1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase编号: 662308
• 分子式: C14H18F4N2O3S
• 平均质量: 370.3629328
• 单一同位素质量: 370.09742633
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCCS(=O)(=O)CC(C)C)ccc1)F
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1cccc(c1F)C(F)(F)F)C
• InChI: InChI=1S/C14H18F4N2O3S/c1-9(2)8-24(22,23)7-6-19-13(21)20-11-5-3-4-10(12(11)15)14(16,17)18/h3-5,9H,6-8H2,1-2H3,(H2,19,20,21)
• InChIKey: XZRBAPPEEBGVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-[2-(isobutylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.432168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1978216
• LogD (pH = 7.4): 2.1977837
• Log P: 2.197822
• 摩尔折射率: 82.4131 cm^3
• 极化性: 30.813108 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7