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

• ChemBase编号: 229445
• 分子式: C17H18ClNO3S
• 平均质量: 351.84772
• 单一同位素质量: 351.06959212
• SMILES: c1(c(c(c(s1)C)c1ccc(cc1)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C17H18ClNO3S/c1-4-22-17(21)15-14(12-7-5-10(2)6-8-12)11(3)23-16(15)19-13(20)9-18/h5-8H,4,9H2,1-3H3,(H,19,20)
• InChIKey: YFLCFHFGCPFWHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03656351
• PubChem SID: 164285355
• PubChem CID: 2387147

理论计算性质

• Acid pKa: 10.023854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.511518
• LogD (pH = 7.4): 5.5105505
• Log P: 5.5115304
• 摩尔折射率: 93.9475 cm^3
• 极化性: 36.449333 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.061

产品相关信息

• 纯度: 95%