N-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 736150
• 分子式: C14H13F3N2O3S2
• 平均质量: 378.3898296
• 单一同位素质量: 378.03196895
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H13F3N2O3S2/c1-24(21,22)7-6-18-12(20)11-8-23-13(19-11)9-2-4-10(5-3-9)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)
• InChIKey: IWGBOVACFBLVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methanesulfonylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[2-(methylsulfonyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.830653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6745162
• LogD (pH = 7.4): 1.6745166
• Log P: 1.6745166
• 摩尔折射率: 94.0122 cm^3
• 极化性: 32.23128 Å^3
• 极化表面积: 76.13 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 6