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

• ChemBase编号: 803167
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: o1nc(nc1C=O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1noc(n1)C=O
• InChI: InChI=1S/C10H8N2O3/c1-14-8-4-2-3-7(5-8)10-11-9(6-13)15-12-10/h2-6H,1H3
• InChIKey: VGNMCMJMJIHFDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4423738
• LogD (pH = 7.4): 2.4423738
• Log P: 2.4423738
• 摩尔折射率: 64.5964 cm^3
• 极化性: 20.175419 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%