ethyl 4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylate

• ChemBase编号: 807394
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H15NO2S/c1-4-17-14(16)13-15-12(8-18-13)11-6-5-9(2)10(3)7-11/h5-8H,4H2,1-3H3
• InChIKey: LJXASBCPSHJBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylate
• IUPAC传统名: ethyl 4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylate
• 别名: 4-(3,4-DIMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 886366-54-7

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.229787
• LogD (pH = 7.4): 4.229787
• Log P: 4.229787
• 摩尔折射率: 72.3641 cm^3
• 极化性: 28.865831 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%