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

• ChemBase编号: 326572
• 分子式: C13H12ClNO2S2
• 平均质量: 313.82288
• 单一同位素质量: 312.99979831
• SMILES: c1(scc(c1)CC(=O)NCc1sc(cc1)Cl)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C13H12ClNO2S2/c1-8(16)11-4-9(7-18-11)5-13(17)15-6-10-2-3-12(14)19-10/h2-4,7H,5-6H2,1H3,(H,15,17)
• InChIKey: HLCXOCDNZIEMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.859593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9056516
• LogD (pH = 7.4): 2.9056516
• Log P: 2.9056516
• 摩尔折射率: 76.8444 cm^3
• 极化性: 29.732756 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: 2.33
• LOG S: -4.38
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5