5-(4-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase编号: 803291
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: o1c(nnc1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-4-7(5-3-6)8-11-12-9(15-8)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: WVVMKTPNSXQTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC传统名: 5-(4-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
• 别名: 5-(4-METHYLPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.5913963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2879299
• LogD (pH = 7.4): -1.9792126
• Log P: 1.528005
• 摩尔折射率: 63.8598 cm^3
• 极化性: 19.870745 Å^3
• 极化表面积: 76.22 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%