ethyl 2-(2-chloroacetamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 231845
• 分子式: C12H15ClN2O4S
• 平均质量: 318.7765
• 单一同位素质量: 318.04410565
• SMILES: c1(c(c(c(s1)C(=O)NC)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)NC
• InChI: InChI=1S/C12H15ClN2O4S/c1-4-19-12(18)8-6(2)9(10(17)14-3)20-11(8)15-7(16)5-13/h4-5H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: VUWQJUYSHKIPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloroacetamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloroacetamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• 别名: 2-(2-Chloro-acetylamino)-4-methyl-5-methylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD04610466
• PubChem SID: 164287755
• PubChem CID: 2453608

理论计算性质

• Acid pKa: 9.76747
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4251778
• LogD (pH = 7.4): 2.4234333
• Log P: 2.4252
• 摩尔折射率: 77.5142 cm^3
• 极化性: 28.663795 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.563

产品相关信息

• 纯度: 95%