N-(2-hydroxy-2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 706992
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCC(O)(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCC(O)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-8(2)10-6-5-9(12(17)15-10)11(16)14-7-13(3,4)18/h5-6,8,18H,7H2,1-4H3,(H,14,16)(H,15,17)
• InChIKey: VCDQAZZUZKWRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-methylpropyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-methylpropyl)-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-hydroxy-2-methylpropyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.69463
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.117453404
• LogD (pH = 7.4): 0.117260866
• Log P: 0.117456056
• 摩尔折射率: 71.0025 cm^3
• 极化性: 26.520023 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.16
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4