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

• ChemBase编号: 726729
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: n1c(onc1C)c1cc(c2c(nccc2)OCC)ncc1
• Canonical SMILES: CCOc1ncccc1c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C15H14N4O2/c1-3-20-15-12(5-4-7-17-15)13-9-11(6-8-16-13)14-18-10(2)19-21-14/h4-9H,3H2,1-2H3
• InChIKey: AIRRSXHFNLKGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(2-ethoxypyridin-3-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2'-ethoxy-4-(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): 2.713319
• LogD (pH = 7.4): 2.7135842
• Log P: 2.7135875
• 摩尔折射率: 88.3758 cm^3
• 极化性: 31.005577 Å^3
• 极化表面积: 73.93 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: 2.19
• LOG S: -3.13
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4