2-(5-acetylthiophen-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 436566
• 分子式: C14H14N2O2S
• 平均质量: 274.33816
• 单一同位素质量: 274.0775987
• SMILES: c1(scc(c1)CC(=O)NCc1ccncc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccncc1
• InChI: InChI=1S/C14H14N2O2S/c1-10(17)13-6-12(9-19-13)7-14(18)16-8-11-2-4-15-5-3-11/h2-6,9H,7-8H2,1H3,(H,16,18)
• InChIKey: OBPSNKVOFQFHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.476778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89537
• LogD (pH = 7.4): 1.0034361
• Log P: 1.0050571
• 摩尔折射率: 73.8329 cm^3
• 极化性: 28.171993 Å^3
• 极化表面积: 59.06 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: 3
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.13
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 5