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

• ChemBase编号: 231383
• 分子式: C15H13Cl2NO3S
• 平均质量: 358.23962
• 单一同位素质量: 356.99931964
• SMILES: c1(c(c(c(s1)Cl)c1ccccc1)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1c1ccccc1)Cl
• InChI: InChI=1S/C15H13Cl2NO3S/c1-2-21-15(20)12-11(9-6-4-3-5-7-9)13(17)22-14(12)18-10(19)8-16/h3-7H,2,8H2,1H3,(H,18,19)
• InChIKey: XOELXTJWPZHFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00703903
• PubChem SID: 164287293
• PubChem CID: 1112315

理论计算性质

• Acid pKa: 9.882299
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1222715
• LogD (pH = 7.4): 5.120932
• Log P: 5.1222887
• 摩尔折射率: 87.8147 cm^3
• 极化性: 34.904217 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): 4.878

产品相关信息

• 纯度: 95%