methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate

• ChemBase编号: 122995
• 分子式: C14H15NO4S
• 平均质量: 293.3382
• 单一同位素质量: 293.07217897
• SMILES: n1c(scc1CC(=O)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)Cc1csc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H15NO4S/c1-17-11-5-4-9(6-12(11)18-2)14-15-10(8-20-14)7-13(16)19-3/h4-6,8H,7H2,1-3H3
• InChIKey: HESWYSMCVCGCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
• IUPAC传统名: methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
• 别名: methyl 2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)acetate

登记号

• PubChem SID: 162217348
• PubChem CID: 28284443

理论计算性质

• Acid pKa: 19.507092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.510815
• LogD (pH = 7.4): 2.5109572
• Log P: 2.510959
• 摩尔折射率: 84.9991 cm^3
• 极化性: 29.733541 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true