3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea

• ChemBase编号: 766643
• 分子式: C12H14F4N2O3
• 平均质量: 310.2447728
• 单一同位素质量: 310.0940552
• SMILES: c1(C(F)(F)F)c(c(NC(=O)N(CC(O)CO)C)ccc1)F
• Canonical SMILES: OCC(CN(C(=O)Nc1cccc(c1F)C(F)(F)F)C)O
• InChI: InChI=1S/C12H14F4N2O3/c1-18(5-7(20)6-19)11(21)17-9-4-2-3-8(10(9)13)12(14,15)16/h2-4,7,19-20H,5-6H2,1H3,(H,17,21)
• InChIKey: XUTCRRUDNMXJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
• 别名: N-(2,3-dihydroxypropyl)-N'-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.338316
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0248756
• LogD (pH = 7.4): 1.0248287
• Log P: 1.0248762
• 摩尔折射率: 67.836 cm^3
• 极化性: 24.308142 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.1
• LOG S: -2.4
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5