2-oxo-6-phenyl-N-[2-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 411771
• 分子式: C18H16N2O2S
• 平均质量: 324.39684
• 单一同位素质量: 324.09324876
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCc1sccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCc1cccs1
• InChI: InChI=1S/C18H16N2O2S/c21-17(19-11-10-14-7-4-12-23-14)15-8-9-16(20-18(15)22)13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,21)(H,20,22)
• InChIKey: CXRXGZZOHZXKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-N-[2-(thiophen-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-6-phenyl-N-[2-(thiophen-2-yl)ethyl]-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-[2-(2-thienyl)ethyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.110136
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.244749
• LogD (pH = 7.4): 2.2440095
• Log P: 2.2447586
• 摩尔折射率: 92.8895 cm^3
• 极化性: 34.579514 Å^3
• 极化表面积: 58.2 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: 2.18
• LOG S: -3.43
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5