ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase编号: 81565
• 分子式: C10H11Cl2NO3S
• 平均质量: 296.17024
• 单一同位素质量: 294.98366958
• SMILES: N(c1c(c(cs1)C)C(=O)OCC)C(=O)C(Cl)Cl
• Canonical SMILES: CCOC(=O)c1c(scc1C)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO3S/c1-3-16-10(15)6-5(2)4-17-9(6)13-8(14)7(11)12/h4,7H,3H2,1-2H3,(H,13,14)
• InChIKey: JWXPKNCEIRZGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2,2-dichloroacetamido)-4-methylthiophene-3-carboxylate
• 别名: ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD00122071
• PubChem SID: 162068684
• PubChem CID: 2777458

理论计算性质

• Acid pKa: 9.655589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9626
• LogD (pH = 7.4): 3.9603446
• Log P: 3.9626288
• 摩尔折射率: 68.9776 cm^3
• 极化性: 25.8227 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true