2-(2-fluoro-6-methoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 817844
• 分子式: C15H12FN3O2
• 平均质量: 285.2730832
• 单一同位素质量: 285.09135486
• SMILES: n1c(onc1C)c1cnc(c2c(F)cccc2OC)cc1
• Canonical SMILES: COc1cccc(c1c1ccc(cn1)c1onc(n1)C)F
• InChI: InChI=1S/C15H12FN3O2/c1-9-18-15(21-19-9)10-6-7-12(17-8-10)14-11(16)4-3-5-13(14)20-2/h3-8H,1-2H3
• InChIKey: CRWBKFMSOREHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-6-methoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(2-fluoro-6-methoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2-fluoro-6-methoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.11814
• LogD (pH = 7.4): 3.1181657
• Log P: 3.1181662
• 摩尔折射率: 85.687 cm^3
• 极化性: 29.715824 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.76
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3