ethyl 2-(2-chloroacetamido)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 231036
• 分子式: C15H21ClN2O4S
• 平均质量: 360.85624
• 单一同位素质量: 360.09105584
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N(CC)CC
• InChI: InChI=1S/C15H21ClN2O4S/c1-5-18(6-2)14(20)12-9(4)11(15(21)22-7-3)13(23-12)17-10(19)8-16/h5-8H2,1-4H3,(H,17,19)
• InChIKey: PCRXEXGNEIGAEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01352304
• PubChem SID: 164286946
• PubChem CID: 2384253

理论计算性质

• Acid pKa: 9.764439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3624694
• LogD (pH = 7.4): 3.360713
• Log P: 3.362492
• 摩尔折射率: 91.9081 cm^3
• 极化性: 34.116405 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.671

产品相关信息

• 纯度: 95%