N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 722406
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O3S/c23-12-15(10-14-8-9-26-13-14)11-21-19(24)17-6-7-18(22-20(17)25)16-4-2-1-3-5-16/h1-9,13,15,23H,10-12H2,(H,21,24)(H,22,25)
• InChIKey: XFWHTBQJHZIELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.110134
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5267292
• LogD (pH = 7.4): 1.5259897
• Log P: 1.5267389
• 摩尔折射率: 103.8975 cm^3
• 极化性: 38.888153 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7