5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 587017
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CCOCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-8-7-11(12(16)14-9(8)2)13(17)15-10-3-5-18-6-4-10/h7,10H,3-6H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: TWNKIKUJWHRBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5725431
• LogD (pH = 7.4): -0.5726373
• Log P: -0.5725415
• 摩尔折射率: 69.4151 cm^3
• 极化性: 25.872047 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.42
• LOG S: -1.98
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2