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

• ChemBase编号: 722310
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(onc1C)c1cc(c2cc(c(cc2)OC)C)ncc1
• Canonical SMILES: COc1ccc(cc1C)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C16H15N3O2/c1-10-8-12(4-5-15(10)20-3)14-9-13(6-7-17-14)16-18-11(2)19-21-16/h4-9H,1-3H3
• InChIKey: XAUJUBQWPIWPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4709156
• LogD (pH = 7.4): 3.4710011
• Log P: 3.4710023
• 摩尔折射率: 90.5118 cm^3
• 极化性: 31.822924 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.71
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3