2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 715030
• 分子式: C16H13FN2O
• 平均质量: 268.2856232
• 单一同位素质量: 268.10119127
• SMILES: c1(nnc(o1)C)c1c(c2c(cc(cc2)C)F)cccc1
• Canonical SMILES: Cc1ccc(c(c1)F)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C16H13FN2O/c1-10-7-8-13(15(17)9-10)12-5-3-4-6-14(12)16-19-18-11(2)20-16/h3-9H,1-2H3
• InChIKey: QUBUTUQNMQMRHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[2-(2-fluoro-4-methylphenyl)phenyl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-(2'-fluoro-4'-methylbiphenyl-2-yl)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.405869
• LogD (pH = 7.4): 3.4058692
• Log P: 3.4058692
• 摩尔折射率: 86.9197 cm^3
• 极化性: 29.849552 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.71
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2