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

• ChemBase编号: 81591
• 分子式: C14H12ClNO3S
• 平均质量: 309.76798
• 单一同位素质量: 309.02264193
• SMILES: s1c(c(cc1c1ccccc1)NC(=O)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C14H12ClNO3S/c1-19-14(18)13-10(16-12(17)8-15)7-11(20-13)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: OEKQSDGOAWPMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloroacetamido)-5-phenylthiophene-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloroacetamido)-5-phenylthiophene-2-carboxylate
• 别名: methyl 3-[(2-chloroacetyl)amino]-5-phenylthiophene-2-carboxylate

登记号

• MDL号: MFCD00122177
• PubChem SID: 162068710
• PubChem CID: 2777483

理论计算性质

• Acid pKa: 11.31489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.958589
• LogD (pH = 7.4): 3.9585395
• Log P: 3.9585898
• 摩尔折射率: 79.5097 cm^3
• 极化性: 31.10031 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: true