methyl 2-(2-chloroacetamido)-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

• ChemBase编号: 26895
• 分子式: C16H16ClNO3S
• 平均质量: 337.82114
• 单一同位素质量: 337.05394206
• SMILES: c1(c(scc1c1c(ccc(c1)C)C)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(scc1c1cc(C)ccc1C)NC(=O)CCl
• InChI: InChI=1S/C16H16ClNO3S/c1-9-4-5-10(2)11(6-9)12-8-22-15(18-13(19)7-17)14(12)16(20)21-3/h4-6,8H,7H2,1-3H3,(H,18,19)
• InChIKey: HYLAWGDBLINLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
• 别名: Methyl 2-[(chloroacetyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD02853975
• PubChem SID: 160990202
• PubChem CID: 17368235

理论计算性质

• Acid pKa: 9.913199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.022267
• LogD (pH = 7.4): 5.021019
• Log P: 5.022283
• 摩尔折射率: 89.1838 cm^3
• 极化性: 34.616905 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false