N-(3-hydroxy-1-phenylpropyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 433045
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(c1ccccc1)CCO
• Canonical SMILES: OCCC(c1ccccc1)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H20N2O3/c1-11-10-14(16(21)18-12(11)2)17(22)19-15(8-9-20)13-6-4-3-5-7-13/h3-7,10,15,20H,8-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: HAUNGCODJHIYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-1-phenylpropyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-1-phenylpropyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(3-hydroxy-1-phenylpropyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002887
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6203689
• LogD (pH = 7.4): 0.62027436
• Log P: 0.6203703
• 摩尔折射率: 86.3801 cm^3
• 极化性: 32.409004 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.13
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5