4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate

• ChemBase编号: 180544
• 分子式: C10H13NO4S
• 平均质量: 243.27952
• 单一同位素质量: 243.0565289
• SMILES: s1c(nc(c1C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C(=O)OCC)C
• InChI: InChI=1S/C10H13NO4S/c1-4-14-9(12)7-8(10(13)15-5-2)16-6(3)11-7/h4-5H2,1-3H3
• InChIKey: AYIRUTZHPSMMAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-diethyl 2-methyl-1,3-thiazole-4,5-dicarboxylate
• 别名: 4,5-Thiazoledicarboxylicacid, 2-methyl-, 4,5-diethyl ester

登记号

• CAS号: 18903-17-8
• PubChem SID: 164236454
• PubChem CID: 2769386

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7939628
• LogD (pH = 7.4): 1.793963
• Log P: 1.793963
• 摩尔折射率: 58.667 cm^3
• 极化性: 22.582499 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true