3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]urea

• ChemBase编号: 617575
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(c1cc(NC(=O)N[C@@H]2[C@@H](O)CCCC2)c(cc1)F)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(F)(F)F)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C14H16F4N2O2/c15-9-6-5-8(14(16,17)18)7-11(9)20-13(22)19-10-3-1-2-4-12(10)21/h5-7,10,12,21H,1-4H2,(H2,19,20,22)/t10-,12-/m0/s1
• InChIKey: OWNHGUMMIHAVHM-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• IUPAC传统名: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]urea
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-[(1S*,2S*)-2-hydroxycyclohexyl]urea

理论计算性质

JChem

• Acid pKa: 11.403985
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8460035
• LogD (pH = 7.4): 2.8459632
• Log P: 2.846004
• 摩尔折射率: 73.0602 cm^3
• 极化性: 26.477503 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3