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

• ChemBase编号: 564988
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1c(onc1C)c1cc(c2c(c(cc(c2)C)OC)OC)ncc1
• Canonical SMILES: COc1c(OC)cc(cc1c1nccc(c1)c1onc(n1)C)C
• InChI: InChI=1S/C17H17N3O3/c1-10-7-13(16(22-4)15(8-10)21-3)14-9-12(5-6-18-14)17-19-11(2)20-23-17/h5-9H,1-4H3
• InChIKey: UWUCUFOPYALSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(2,3-dimethoxy-5-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2,3-dimethoxy-5-methylphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2749074
• LogD (pH = 7.4): 3.274918
• Log P: 3.274918
• 摩尔折射率: 96.975 cm^3
• 极化性: 34.33754 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: 2.4
• LOG S: -3.52
• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 4