ethyl 2-(2-chloroacetamido)-5-methyl-4-phenylthiophene-3-carboxylate

• ChemBase编号: 231741
• 分子式: C16H16ClNO3S
• 平均质量: 337.82114
• 单一同位素质量: 337.05394206
• SMILES: c1(c(c(c(s1)C)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)C
• InChI: InChI=1S/C16H16ClNO3S/c1-3-21-16(20)14-13(11-7-5-4-6-8-11)10(2)22-15(14)18-12(19)9-17/h4-8H,3,9H2,1-2H3,(H,18,19)
• InChIKey: ALHWXAWJGCTFJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423381
• PubChem SID: 164287651
• PubChem CID: 1639270

理论计算性质

• Acid pKa: 10.023777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9980965
• LogD (pH = 7.4): 4.997129
• Log P: 4.998109
• 摩尔折射率: 88.9063 cm^3
• 极化性: 34.6898 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: true

分子性质

理化性质

• 疏水性(logP): 4.562

产品相关信息

• 纯度: 95%