2-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 480762
• 分子式: C14H13F3N2O2S
• 平均质量: 330.3254296
• 单一同位素质量: 330.06498333
• SMILES: c1(nc(sc1)C)C(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2S/c1-9-19-11(8-22-9)13(20)18-7-6-10-4-2-3-5-12(10)21-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
• InChIKey: SQQZOIUDQJNMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.659513
• LogD (pH = 7.4): 3.6595159
• Log P: 3.6595159
• 摩尔折射率: 71.7481 cm^3
• 极化性: 27.967459 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6