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

• ChemBase编号: 428140
• 分子式: C15H13F2NO2S
• 平均质量: 309.3310264
• 单一同位素质量: 309.0635061
• SMILES: c1(scc(c1)CC(=O)NCc1c(c(F)ccc1)F)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cccc(c1F)F
• InChI: InChI=1S/C15H13F2NO2S/c1-9(19)13-5-10(8-21-13)6-14(20)18-7-11-3-2-4-12(16)15(11)17/h2-5,8H,6-7H2,1H3,(H,18,20)
• InChIKey: VDPBHVJBCFCFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5081334
• LogD (pH = 7.4): 2.5081332
• Log P: 2.5081334
• 摩尔折射率: 76.4226 cm^3
• 极化性: 28.513826 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: 2.15
• LOG S: -4.89
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5