2-(5-acetylthiophen-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide

• ChemBase编号: 461366
• 分子式: C15H12F3NO2S
• 平均质量: 327.3214896
• 单一同位素质量: 327.05408429
• SMILES: c1(c(c(ccc1F)F)F)CNC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C15H12F3NO2S/c1-8(20)13-4-9(7-22-13)5-14(21)19-6-10-11(16)2-3-12(17)15(10)18/h2-4,7H,5-6H2,1H3,(H,19,21)
• InChIKey: YRJSRUPARSPRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(2,3,6-trifluorophenyl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2,3,6-trifluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.871602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6508353
• LogD (pH = 7.4): 2.650834
• Log P: 2.6508353
• 摩尔折射率: 76.639 cm^3
• 极化性: 28.31971 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: 2.29
• LOG S: -4.38
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5