3-(5-fluoro-2-methylphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole

• ChemBase编号: 634463
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1(nc(on1)CCCn1ncnc1)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1noc(n1)CCCn1cncn1)C
• InChI: InChI=1S/C14H14FN5O/c1-10-4-5-11(15)7-12(10)14-18-13(21-19-14)3-2-6-20-9-16-8-17-20/h4-5,7-9H,2-3,6H2,1H3
• InChIKey: FBGNRYZZWVXBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methylphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(5-fluoro-2-methylphenyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-oxadiazole
• 别名: 3-(5-fluoro-2-methylphenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-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): 2.7396543
• LogD (pH = 7.4): 2.7399
• Log P: 2.7399035
• 摩尔折射率: 98.8143 cm^3
• 极化性: 28.084845 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.82
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5