5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-2-(6-methoxypyridin-3-yl)pyridine

• ChemBase编号: 515577
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1ccc(nc1)OC
• InChI: InChI=1S/C21H18N4O3/c1-26-17-7-3-14(4-8-17)11-19-24-21(28-25-19)16-5-9-18(22-13-16)15-6-10-20(27-2)23-12-15/h3-10,12-13H,11H2,1-2H3
• InChIKey: YEIQJNOKTDBWQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9730132
• LogD (pH = 7.4): 3.9738262
• Log P: 3.9738367
• 摩尔折射率: 114.8123 cm^3
• 极化性: 41.269394 Å^3
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.99
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 6