methyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

• ChemBase编号: 26884
• 分子式: C12H15ClN2O4S
• 平均质量: 318.7765
• 单一同位素质量: 318.04410565
• SMILES: c1(c(c(c(s1)NC(=O)CCl)C(=O)OC)C)C(=O)N(C)C
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
• InChI: InChI=1S/C12H15ClN2O4S/c1-6-8(12(18)19-4)10(14-7(16)5-13)20-9(6)11(17)15(2)3/h5H2,1-4H3,(H,14,16)
• InChIKey: CPKOAESCGWDPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
• 别名: Methyl 2-[(chloroacetyl)amino]-5-[(dimethylamino)-carbonyl]-4-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD03392194
• PubChem SID: 160990191
• PubChem CID: 3659758

理论计算性质

• Acid pKa: 9.765718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2920458
• LogD (pH = 7.4): 2.2902944
• Log P: 2.292068
• 摩尔折射率: 77.6623 cm^3
• 极化性: 28.663757 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false