2-ethoxy-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyridine

• ChemBase编号: 365175
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: n1c(noc1C)c1cc(c2c(nccc2)OCC)ccc1
• Canonical SMILES: CCOc1ncccc1c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C16H15N3O2/c1-3-20-16-14(8-5-9-17-16)12-6-4-7-13(10-12)15-18-11(2)21-19-15/h4-10H,3H2,1-2H3
• InChIKey: CLUURGQHCAVPOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5595732
• LogD (pH = 7.4): 3.560233
• Log P: 3.5602415
• 摩尔折射率: 91.0305 cm^3
• 极化性: 31.901976 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.34
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4