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

• ChemBase编号: 672392
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: n1c(onc1C)c1cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C14H12N4O2/c1-9-17-14(20-18-9)11-3-5-12(15-8-11)10-4-6-13(19-2)16-7-10/h3-8H,1-2H3
• InChIKey: VOJMKWPQQUVPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(6-methoxypyridin-3-yl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 6'-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.362979
• LogD (pH = 7.4): 2.363793
• Log P: 2.3638034
• 摩尔折射率: 83.6272 cm^3
• 极化性: 29.157589 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.76
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3