2-(5-acetylthiophen-3-yl)-N-(diphenylmethyl)acetamide

• ChemBase编号: 563091
• 分子式: C21H19NO2S
• 平均质量: 349.44606
• 单一同位素质量: 349.11364985
• SMILES: c1(scc(c1)CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H19NO2S/c1-15(23)19-12-16(14-25-19)13-20(24)22-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-12,14,21H,13H2,1H3,(H,22,24)
• InChIKey: DDJQLDBMYXUTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954198
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.00697
• LogD (pH = 7.4): 4.0069685
• Log P: 4.00697
• 摩尔折射率: 100.2726 cm^3
• 极化性: 38.642704 Å^3
• 极化表面积: 46.17 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: 1
• Log P: 3.28
• LOG S: -5.43
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 6