ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate

• ChemBase编号: 232677
• 分子式: C15H13ClFNO3S
• 平均质量: 341.7850232
• 单一同位素质量: 341.02887018
• SMILES: c1(c(cc(s1)c1ccc(cc1)F)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1NC(=O)CCl)c1ccc(cc1)F
• InChI: InChI=1S/C15H13ClFNO3S/c1-2-21-15(20)14-11(18-13(19)8-16)7-12(22-14)9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: FVDJSNGVSMSEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 3-(2-chloroacetamido)-5-(4-fluorophenyl)thiophene-2-carboxylate
• 别名: ethyl 3-[(chloroacetyl)amino]-5-(4-fluorophenyl)thiophene-2-carboxylate

登记号

• MDL号: MFCD04626492
• PubChem SID: 164288587
• PubChem CID: 3853965

理论计算性质

• Acid pKa: 11.31441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.458099
• LogD (pH = 7.4): 4.4580493
• Log P: 4.4581
• 摩尔折射率: 84.4747 cm^3
• 极化性: 32.66017 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): 4.723

产品相关信息

• 纯度: 95%