5-acetyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 774784
• 分子式: C21H20N2O2S
• 平均质量: 364.4607
• 单一同位素质量: 364.12454889
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N(Cc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H20N2O2S/c1-16(24)20-12-19(15-26-20)21(25)23(14-18-8-5-10-22-13-18)11-9-17-6-3-2-4-7-17/h2-8,10,12-13,15H,9,11,14H2,1H3
• InChIKey: AGGZJEBTJNCFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763348
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1894386
• LogD (pH = 7.4): 3.2606926
• Log P: 3.261702
• 摩尔折射率: 104.0458 cm^3
• 极化性: 39.38414 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.85
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7