ethyl 4-[4-(propan-2-yl)phenyl]-1,3-thiazole-2-carboxylate

• ChemBase编号: 807391
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: s1c(nc(c1)c1ccc(cc1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H17NO2S/c1-4-18-15(17)14-16-13(9-19-14)12-7-5-11(6-8-12)10(2)3/h5-10H,4H2,1-3H3
• InChIKey: YRLGUJUBKHIAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(propan-2-yl)phenyl]-1,3-thiazole-2-carboxylate
• IUPAC传统名: ethyl 4-(4-isopropylphenyl)-1,3-thiazole-2-carboxylate
• 别名: 4-(4-ISOPROPYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.447953
• LogD (pH = 7.4): 4.447953
• Log P: 4.447953
• 摩尔折射率: 76.4725 cm^3
• 极化性: 30.785805 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%