2-(5-acetylthiophen-3-yl)-N-[1-(1H-indol-5-yl)ethyl]acetamide

• ChemBase编号: 583525
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: c1(scc(c1)CC(=O)NC(c1cc2c([nH]cc2)cc1)C)C(=O)C
• Canonical SMILES: O=C(NC(c1ccc2c(c1)cc[nH]2)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2O2S/c1-11(14-3-4-16-15(9-14)5-6-19-16)20-18(22)8-13-7-17(12(2)21)23-10-13/h3-7,9-11,19H,8H2,1-2H3,(H,20,22)
• InChIKey: SIMRCMOODKBPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[1-(1H-indol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[1-(1H-indol-5-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[1-(1H-indol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.706181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7380667
• LogD (pH = 7.4): 2.7380667
• Log P: 2.7380667
• 摩尔折射率: 91.4951 cm^3
• 极化性: 36.0922 Å^3
• 极化表面积: 61.96 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: 2
• Log P: 1.67
• LOG S: -3.01
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5