ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 229338
• 分子式: C16H17ClN2O3S
• 平均质量: 352.83578
• 单一同位素质量: 352.06484109
• SMILES: c1(sc(c(n1)C)C(=O)OCC)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(C(=O)CCl)Cc1ccccc1
• InChI: InChI=1S/C16H17ClN2O3S/c1-3-22-15(21)14-11(2)18-16(23-14)19(13(20)9-17)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
• InChIKey: REXGLWRHWZJEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: 2-[Benzyl-(2-chloro-acetyl)-amino]-4-methyl-thiazole-5-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03478342
• PubChem SID: 164285248
• PubChem CID: 5101515

理论计算性质

• Acid pKa: 16.427998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3039765
• LogD (pH = 7.4): 3.3039765
• Log P: 3.3039765
• 摩尔折射率: 89.2339 cm^3
• 极化性: 34.37884 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.39

产品相关信息

• 纯度: 95%