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

• ChemBase编号: 240611
• 分子式: C13H10ClF3N2OS
• 平均质量: 334.7445096
• 单一同位素质量: 334.01544629
• SMILES: c1(N(c2cc(C(F)(F)F)ccc2)C(=O)CCl)nc(cs1)C
• Canonical SMILES: ClCC(=O)N(c1scc(n1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N2OS/c1-8-7-21-12(18-8)19(11(20)6-14)10-4-2-3-9(5-10)13(15,16)17/h2-5,7H,6H2,1H3
• InChIKey: YWUWBHCKGHYVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06362470
• PubChem SID: 164296521
• PubChem CID: 2546214

理论计算性质

• Acid pKa: 15.179076
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6225855
• LogD (pH = 7.4): 3.622586
• Log P: 3.622586
• 摩尔折射率: 73.8146 cm^3
• 极化性: 27.492477 Å^3
• 极化表面积: 33.2 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): 2.933

产品相关信息

• 纯度: 95%