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

• ChemBase编号: 745204
• 分子式: C16H15F2NO2S
• 平均质量: 323.3576064
• 单一同位素质量: 323.07915617
• SMILES: c1(scc(c1)CC(=O)NCc1c(c(c(cc1)C)F)F)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H15F2NO2S/c1-9-3-4-12(16(18)15(9)17)7-19-14(21)6-11-5-13(10(2)20)22-8-11/h3-5,8H,6-7H2,1-2H3,(H,19,21)
• InChIKey: IWUBKHJDVDFROK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0215547
• LogD (pH = 7.4): 3.0215547
• Log P: 3.021555
• 摩尔折射率: 81.4638 cm^3
• 极化性: 30.264517 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: 2.65
• LOG S: -4.59
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5