5-acetyl-N-{[2-(trifluoromethyl)phenyl]methyl}thiophene-3-carboxamide

• ChemBase编号: 697325
• 分子式: C15H12F3NO2S
• 平均质量: 327.3214896
• 单一同位素质量: 327.05408429
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2S/c1-9(20)13-6-11(8-22-13)14(21)19-7-10-4-2-3-5-12(10)15(16,17)18/h2-6,8H,7H2,1H3,(H,19,21)
• InChIKey: NFNSOMVIOFDIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[2-(trifluoromethyl)phenyl]methyl}thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[2-(trifluoromethyl)phenyl]methyl}thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(trifluoromethyl)benzyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081166
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1204126
• LogD (pH = 7.4): 3.1204126
• Log P: 3.1204126
• 摩尔折射率: 77.9121 cm^3
• 极化性: 28.222887 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5