2-(5-acetylthiophen-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 767640
• 分子式: C16H14F3NO2S
• 平均质量: 341.3480696
• 单一同位素质量: 341.06973435
• SMILES: c1(scc(c1)CC(=O)NCc1ccc(C(F)(F)F)cc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO2S/c1-10(21)14-6-12(9-23-14)7-15(22)20-8-11-2-4-13(5-3-11)16(17,18)19/h2-6,9H,7-8H2,1H3,(H,20,22)
• InChIKey: GJOAWVQMBIRUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.42809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.100578
• LogD (pH = 7.4): 3.1005776
• Log P: 3.100578
• 摩尔折射率: 81.9635 cm^3
• 极化性: 30.216738 Å^3
• 极化表面积: 46.17 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.03
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5