2-(5-acetylthiophen-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 578548
• 分子式: C13H13NO2S2
• 平均质量: 279.37782
• 单一同位素质量: 279.03877066
• SMILES: c1(scc(c1)CC(=O)NCc1cscc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cscc1
• InChI: InChI=1S/C13H13NO2S2/c1-9(15)12-4-11(8-18-12)5-13(16)14-6-10-2-3-17-7-10/h2-4,7-8H,5-6H2,1H3,(H,14,16)
• InChIKey: LAGNMUPHMBAUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0031714
• LogD (pH = 7.4): 2.0031714
• Log P: 2.0031714
• 摩尔折射率: 73.0956 cm^3
• 极化性: 27.749165 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: 1.58
• LOG S: -3.51
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5