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

• ChemBase编号: 253852
• 分子式: C13H17ClN2O4S
• 平均质量: 332.80308
• 单一同位素质量: 332.05975571
• SMILES: c1(c(c(c(s1)C(=O)NC)C)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc(c1C)C(=O)NC
• InChI: InChI=1S/C13H17ClN2O4S/c1-5-20-13(19)8-6(2)9(11(18)15-4)21-12(8)16-10(17)7(3)14/h7H,5H2,1-4H3,(H,15,18)(H,16,17)
• InChIKey: OXDCRYUJRMECCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• 别名: ethyl 2-(2-chloropropanamido)-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD18483127
• PubChem SID: 164309762
• PubChem CID: 54592431

理论计算性质

• Acid pKa: 9.723452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9939396
• LogD (pH = 7.4): 2.9920096
• Log P: 2.9939642
• 摩尔折射率: 82.0081 cm^3
• 极化性: 30.479525 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): 2.092

产品相关信息

• 纯度: 95%