2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-methylpyridine

• ChemBase编号: 476596
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(nc(on1)c1nc(ccc1)C)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1noc(n1)c1cccc(n1)C)OC
• InChI: InChI=1S/C16H15N3O3/c1-10-6-4-7-11(17-10)16-18-15(19-22-16)14-12(20-2)8-5-9-13(14)21-3/h4-9H,1-3H3
• InChIKey: RATHXSPWFOLHLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-methylpyridine
• IUPAC传统名: 2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-methylpyridine
• 别名: 2-[3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1622238
• LogD (pH = 7.4): 3.1622243
• Log P: 3.1622243
• 摩尔折射率: 102.1758 cm^3
• 极化性: 31.919847 Å^3
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.06
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4