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

• ChemBase编号: 744642
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: n1c(onc1C)c1cc(c2c(CC)cccc2)ncc1
• Canonical SMILES: CCc1ccccc1c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C16H15N3O/c1-3-12-6-4-5-7-14(12)15-10-13(8-9-17-15)16-18-11(2)19-20-16/h4-10H,3H2,1-2H3
• InChIKey: UAZURRFADJDBBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0872865
• LogD (pH = 7.4): 4.087325
• Log P: 4.0873256
• 摩尔折射率: 88.6496 cm^3
• 极化性: 31.176971 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.2
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 3