2,6-dimethoxy-3-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyridine

• ChemBase编号: 521029
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1CC(C)C)c1cnc(c2c(nc(cc2)OC)OC)cc1
• Canonical SMILES: COc1ccc(c(n1)OC)c1ccc(cn1)c1onc(n1)CC(C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)9-15-20-17(25-22-15)12-5-7-14(19-10-12)13-6-8-16(23-3)21-18(13)24-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: TVZKYQKHPZSDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyridine
• 别名: 5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2',6'-dimethoxy-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1710997
• LogD (pH = 7.4): 4.1712327
• Log P: 4.171234
• 摩尔折射率: 104.1804 cm^3
• 极化性: 37.208904 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: 3.52
• LOG S: -4.69
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 6