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

• ChemBase编号: 473779
• 分子式: C14H13FN4O
• 平均质量: 272.2776232
• 单一同位素质量: 272.10733928
• SMILES: n1c(onc1c1ccc(cc1)F)C(n1c(ncc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)C(n1ccnc1C)C
• InChI: InChI=1S/C14H13FN4O/c1-9(19-8-7-16-10(19)2)14-17-13(18-20-14)11-3-5-12(15)6-4-11/h3-9H,1-2H3
• InChIKey: IUVSZAIOQLOLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-fluorophenyl)-5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-(4-fluorophenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)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): 1.9141439
• LogD (pH = 7.4): 2.7840133
• Log P: 3.000333
• 摩尔折射率: 83.0273 cm^3
• 极化性: 27.175411 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.83
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3