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

• ChemBase编号: 260645
• 分子式: C14H15ClN2OS
• 平均质量: 294.7997
• 单一同位素质量: 294.05936179
• SMILES: c1(NC(=O)CCl)sc(c(n1)C)Cc1ccc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1nc(c(s1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C14H15ClN2OS/c1-9-3-5-11(6-4-9)7-12-10(2)16-14(19-12)17-13(18)8-15/h3-6H,7-8H2,1-2H3,(H,16,17,18)
• InChIKey: QSBRIZFWLRXFIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233432
• PubChem SID: 164316555
• PubChem CID: 54592485

理论计算性质

• Acid pKa: 10.6714325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9603636
• LogD (pH = 7.4): 3.960147
• Log P: 3.9603677
• 摩尔折射率: 79.6639 cm^3
• 极化性: 29.721 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.351

产品相关信息

• 纯度: 95%