N-[2-(benzyloxy)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 702358
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCOCc1ccccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-2-15-10-14(11-16(20)19-15)17(21)18-8-9-22-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,21)(H,19,20)
• InChIKey: LTGUKRAMDSCWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9380455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.27074
• LogD (pH = 7.4): 1.2706305
• Log P: 1.2707419
• 摩尔折射率: 86.7626 cm^3
• 极化性: 32.479816 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.67
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 7