3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 847307
• 分子式: C18H20FN7O2
• 平均质量: 385.3955032
• 单一同位素质量: 385.16625114
• SMILES: n1c(noc1CNC(=O)Nc1cc(n2cnnc2)ccc1F)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H20FN7O2/c19-14-7-6-13(26-10-21-22-11-26)8-15(14)23-18(27)20-9-16-24-17(25-28-16)12-4-2-1-3-5-12/h6-8,10-12H,1-5,9H2,(H2,20,23,27)
• InChIKey: XACXYCRUEBPRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.20565
• LogD (pH = 7.4): 2.2057428
• Log P: 2.2057862
• 摩尔折射率: 113.2577 cm^3
• 极化性: 37.265076 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.4026165
• 质子受体: 5