methyl 3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carboxylate

• ChemBase编号: 795993
• 分子式: C14H13Cl2NO3
• 平均质量: 314.16392
• 单一同位素质量: 313.02724864
• SMILES: o1nc(c(c1C(C)C)C(=O)OC)c1c(cccc1Cl)Cl
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
• InChIKey: JEZLCCYWLZURAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2,6-dichlorophenyl)-5-isopropyl-1,2-oxazole-4-carboxylate
• 别名: 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-(1-methylethyl)-, methyl ester methyl 3-(2,6-dichlorophenyl)-5-isopropylisoxazole-4-carboxylate; 3-(2,6-dichlorophenyl)-5-isopropylisoxazole-4-carboxylic acid methyl ester

登记号

• CAS号: 278597-28-7

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.66949
• LogD (pH = 7.4): 4.66949
• Log P: 4.66949
• 摩尔折射率: 78.0444 cm^3
• 极化性: 30.949821 Å^3
• 极化表面积: 52.33 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: 97%; 98%