3-{[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole

• ChemBase编号: 436464
• 分子式: C20H16ClFN4O
• 平均质量: 382.8186432
• 单一同位素质量: 382.09966705
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(on1)CC)c1c(cc(cc1)Cl)F
• Canonical SMILES: CCc1onc(n1)Cn1cnc(c1c1ccc(cc1F)Cl)c1ccccc1
• InChI: InChI=1S/C20H16ClFN4O/c1-2-18-24-17(25-27-18)11-26-12-23-19(13-6-4-3-5-7-13)20(26)15-9-8-14(21)10-16(15)22/h3-10,12H,2,11H2,1H3
• InChIKey: UPIQCSIGRSKHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 3-{[5-(4-chloro-2-fluorophenyl)-4-phenylimidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole
• 别名: 3-{[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0522647
• LogD (pH = 7.4): 5.1824565
• Log P: 5.1844387
• 摩尔折射率: 102.5156 cm^3
• 极化性: 40.617584 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.72
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5