2-(5-acetylthiophen-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]acetamide

• ChemBase编号: 574982
• 分子式: C15H12F3NO2S
• 平均质量: 327.3214896
• 单一同位素质量: 327.05408429
• SMILES: c1(scc(c1)CC(=O)NCc1c(cc(c(c1)F)F)F)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H12F3NO2S/c1-8(20)14-2-9(7-22-14)3-15(21)19-6-10-4-12(17)13(18)5-11(10)16/h2,4-5,7H,3,6H2,1H3,(H,19,21)
• InChIKey: FXFAZVUIBYVQIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2,4,5-trifluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.87542
• 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: 28.319847 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: -4.47
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5