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

• ChemBase编号: 496666
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(nc(on1)CCc1ncnn1CCCC)c1c(F)cccc1
• Canonical SMILES: CCCCn1ncnc1CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C16H18FN5O/c1-2-3-10-22-14(18-11-19-22)8-9-15-20-16(21-23-15)12-6-4-5-7-13(12)17/h4-7,11H,2-3,8-10H2,1H3
• InChIKey: CQBKXWUGUMQBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-butyl-1,2,4-triazol-3-yl)ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
• 别名: 5-[2-(1-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.546504
• LogD (pH = 7.4): 3.5471635
• Log P: 3.5471718
• 摩尔折射率: 107.4417 cm^3
• 极化性: 31.749063 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.05
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7