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

• ChemBase编号: 825235
• 分子式: C14H15NO2S2
• 平均质量: 293.4044
• 单一同位素质量: 293.05442073
• SMILES: c1(scc(c1)CC(=O)NCc1sc(cc1)C)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1ccc(s1)C
• InChI: InChI=1S/C14H15NO2S2/c1-9-3-4-12(19-9)7-15-14(17)6-11-5-13(10(2)16)18-8-11/h3-5,8H,6-7H2,1-2H3,(H,15,17)
• InChIKey: FANOHPZTSQCKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7814717
• LogD (pH = 7.4): 2.7814717
• Log P: 2.7814717
• 摩尔折射率: 77.936 cm^3
• 极化性: 29.506216 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: -4.19
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5