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

• ChemBase编号: 765210
• 分子式: C16H16FNO2S
• 平均质量: 305.3671432
• 单一同位素质量: 305.08857798
• SMILES: c1(scc(c1)CC(=O)NCc1cc(c(cc1)C)F)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H16FNO2S/c1-10-3-4-12(5-14(10)17)8-18-16(20)7-13-6-15(11(2)19)21-9-13/h3-6,9H,7-8H2,1-2H3,(H,18,20)
• InChIKey: AKEVWUGFTGTISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.263896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8788528
• LogD (pH = 7.4): 2.8788528
• Log P: 2.8788528
• 摩尔折射率: 81.2474 cm^3
• 极化性: 30.516087 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: 2.58
• LOG S: -4.39
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5