N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 316845
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1ccc(n(c1=O)CC)C)(O)C
• InChI: InChI=1S/C15H24N2O4/c1-4-17-11(2)6-7-12(14(17)20)13(19)16-10-15(3,21)8-5-9-18/h6-7,18,21H,4-5,8-10H2,1-3H3,(H,16,19)
• InChIKey: SHIIJLAGHFACMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxopyridine-3-carboxamide
• 别名: N-(2,5-dihydroxy-2-methylpentyl)-1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5666065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.659143
• LogD (pH = 7.4): -0.65914273
• Log P: -0.65914273
• 摩尔折射率: 82.7059 cm^3
• 极化性: 30.838873 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: -1.06
• LOG S: -1.77
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7