methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 795992
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: o1nc(c(c1C)C(=O)OC)c1c(cccc1)OC
• Canonical SMILES: COC(=O)c1c(C)onc1c1ccccc1OC
• InChI: InChI=1S/C13H13NO4/c1-8-11(13(15)17-3)12(14-18-8)9-6-4-5-7-10(9)16-2/h4-7H,1-3H3
• InChIKey: SOQAHPVQGVNBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 4-Isoxazolecarboxylic acid, 3-(2-methoxyphenyl)-5-methyl-, methyl ester methyl 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylate; methyl 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylate

登记号

• CAS号: 1267901-30-3

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4162335
• LogD (pH = 7.4): 2.416234
• Log P: 2.416234
• 摩尔折射率: 65.9024 cm^3
• 极化性: 25.984243 Å^3
• 极化表面积: 61.56 Å^2

分子性质

产品相关信息

• 纯度: 98%