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

• ChemBase编号: 635332
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(scc(c1)CC(=O)N(CCn1ccc2c1cccc2)C)C(=O)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O2S/c1-14(22)18-11-15(13-24-18)12-19(23)20(2)9-10-21-8-7-16-5-3-4-6-17(16)21/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: IUWRVFIVWSNYQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8460915
• LogD (pH = 7.4): 2.8460915
• Log P: 2.8460915
• 摩尔折射率: 96.3461 cm^3
• 极化性: 37.93933 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.8
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6