3-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,6-dimethoxypyridine

• ChemBase编号: 747468
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(noc1c1cnc(c2c(nc(cc2)OC)OC)cc1)C1CC1
• Canonical SMILES: COc1ccc(c(n1)OC)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H16N4O3/c1-22-14-8-6-12(17(19-14)23-2)13-7-5-11(9-18-13)16-20-15(21-24-16)10-3-4-10/h5-10H,3-4H2,1-2H3
• InChIKey: VZMUKYIKHISGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,6-dimethoxypyridine
• IUPAC传统名: 3-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,6-dimethoxypyridine
• 别名: 5-(3-cyclopropyl-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): 3.5091572
• LogD (pH = 7.4): 3.5092897
• Log P: 3.5092914
• 摩尔折射率: 97.8031 cm^3
• 极化性: 34.64014 Å^3
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.35
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5