2-chloro-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide

• ChemBase编号: 87070
• 分子式: C13H12Cl2N2OS
• 平均质量: 315.21818
• 单一同位素质量: 314.00473937
• SMILES: n1c(sc(c1c1cc(c(cc1)C)Cl)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc(c(n1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C13H12Cl2N2OS/c1-7-3-4-9(5-10(7)15)12-8(2)19-13(17-12)16-11(18)6-14/h3-5H,6H2,1-2H3,(H,16,17,18)
• InChIKey: GYWAZGAVHIGKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
• 别名: N1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-chloroacetamide

登记号

• MDL号: MFCD00177754
• PubChem SID: 162074186
• PubChem CID: 2801603

理论计算性质

• Acid pKa: 10.681294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.887742
• LogD (pH = 7.4): 4.8875294
• Log P: 4.8877454
• 摩尔折射率: 80.0224 cm^3
• 极化性: 31.182152 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true