5-(but-3-en-1-yl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole

• ChemBase编号: 361869
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(nc(on1)CCC=C)c1c(OC)cccc1OC
• Canonical SMILES: C=CCCc1onc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C14H16N2O3/c1-4-5-9-12-15-14(16-19-12)13-10(17-2)7-6-8-11(13)18-3/h4,6-8H,1,5,9H2,2-3H3
• InChIKey: IQENWXHYOCRIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(but-3-en-1-yl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(but-3-en-1-yl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-(3-buten-1-yl)-3-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1961741
• LogD (pH = 7.4): 3.1961741
• Log P: 3.1961741
• 摩尔折射率: 83.3253 cm^3
• 极化性: 27.807217 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.76
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 6