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

• ChemBase编号: 841144
• 分子式: C15H14FNO2S
• 平均质量: 291.3405632
• 单一同位素质量: 291.07292791
• SMILES: c1(scc(c1)CC(=O)NCc1cc(F)ccc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cccc(c1)F
• InChI: InChI=1S/C15H14FNO2S/c1-10(18)14-6-12(9-20-14)7-15(19)17-8-11-3-2-4-13(16)5-11/h2-6,9H,7-8H2,1H3,(H,17,19)
• InChIKey: QWHFVFYYMCDTGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3654315
• LogD (pH = 7.4): 2.3654315
• Log P: 2.3654315
• 摩尔折射率: 76.2062 cm^3
• 极化性: 28.757574 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: 2.08
• LOG S: -3.92
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5