1-ethyl-N-(2-ethyl-2,5-dihydroxypentyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 665547
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: c1(=O)cc(C(=O)NCC(O)(CC)CCCO)ccn1CC
• Canonical SMILES: OCCCC(CNC(=O)c1ccn(c(=O)c1)CC)(CC)O
• InChI: InChI=1S/C15H24N2O4/c1-3-15(21,7-5-9-18)11-16-14(20)12-6-8-17(4-2)13(19)10-12/h6,8,10,18,21H,3-5,7,9,11H2,1-2H3,(H,16,20)
• InChIKey: HMMYWUBKBSYARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-ethyl-2,5-dihydroxypentyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-ethyl-2,5-dihydroxypentyl)-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-(2-ethyl-2,5-dihydroxypentyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49088293
• LogD (pH = 7.4): -0.49088228
• Log P: -0.49088225
• 摩尔折射率: 81.3357 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.12
• LOG S: -1.72
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8