3-(4-methylphenyl)-1,2,4-oxadiazole-5-carbaldehyde

• ChemBase编号: 803158
• 分子式: C10H8N2O2
• 平均质量: 188.18272
• 单一同位素质量: 188.05857751
• SMILES: o1nc(nc1C=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-2-4-8(5-3-7)10-11-9(6-13)14-12-10/h2-6H,1H3
• InChIKey: DFCIVKLADJDHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1,2,4-oxadiazole-5-carbaldehyde
• IUPAC传统名: 3-(4-methylphenyl)-1,2,4-oxadiazole-5-carbaldehyde
• 别名: 3-(4-METHYLPHENYL)-1,2,4-OXADIAZOLE-5-CARBALDEHYDE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1382647
• LogD (pH = 7.4): 3.1382647
• Log P: 3.1382647
• 摩尔折射率: 63.1744 cm^3
• 极化性: 19.393408 Å^3
• 极化表面积: 55.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%