ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate

• ChemBase编号: 245352
• 分子式: C7H10N2O4S2
• 平均质量: 250.2953
• 单一同位素质量: 250.00819881
• SMILES: c1(c(nc(s1)C)C(=O)OCC)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)c1nc(sc1S(=O)(=O)N)C
• InChI: InChI=1S/C7H10N2O4S2/c1-3-13-6(10)5-7(15(8,11)12)14-4(2)9-5/h3H2,1-2H3,(H2,8,11,12)
• InChIKey: PPSWXNDZGLIISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-methyl-5-sulfamoyl-1,3-thiazole-4-carboxylate

登记号

• MDL号: MFCD23144040
• PubChem SID: 164301262
• PubChem CID: 13329102

理论计算性质

• Acid pKa: 7.5409217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06978125
• LogD (pH = 7.4): -0.12859124
• Log P: 0.073265314
• 摩尔折射率: 53.4268 cm^3
• 极化性: 21.72115 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.449

产品相关信息

• 纯度: 95%