ethyl 2-(2-chloroacetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate

• ChemBase编号: 230833
• 分子式: C15H13ClFNO3S
• 平均质量: 341.7850232
• 单一同位素质量: 341.02887018
• SMILES: c1(c(scc1c1ccc(cc1)F)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccc(cc1)F)NC(=O)CCl
• InChI: InChI=1S/C15H13ClFNO3S/c1-2-21-15(20)13-11(9-3-5-10(17)6-4-9)8-22-14(13)18-12(19)7-16/h3-6,8H,2,7H2,1H3,(H,18,19)
• InChIKey: RMQORGRJRGMLIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01124469
• PubChem SID: 164286743
• PubChem CID: 700867

理论计算性质

• Acid pKa: 9.912924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.494934
• LogD (pH = 7.4): 4.4936857
• Log P: 4.4949503
• 摩尔折射率: 84.0664 cm^3
• 极化性: 32.65767 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): 4.513

产品相关信息

• 纯度: 95%