3-{3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-methylpyridine

• ChemBase编号: 470189
• 分子式: C15H12FN3O
• 平均质量: 269.2736832
• 单一同位素质量: 269.09644024
• SMILES: c1(nc(no1)Cc1cc(F)ccc1)c1c(nccc1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)c1cccnc1C
• InChI: InChI=1S/C15H12FN3O/c1-10-13(6-3-7-17-10)15-18-14(19-20-15)9-11-4-2-5-12(16)8-11/h2-8H,9H2,1H3
• InChIKey: KFOXTJOQHUKEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-methylpyridine
• IUPAC传统名: 3-{3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-methylpyridine
• 别名: 3-[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2360258
• LogD (pH = 7.4): 3.2764854
• Log P: 3.277028
• 摩尔折射率: 83.773 cm^3
• 极化性: 27.60346 Å^3
• 极化表面积: 51.81 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: 2.37
• LOG S: -3.19
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3