N-[(2-ethoxypyridin-3-yl)methyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 315453
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C16H19N3O3/c1-3-13-8-12(9-14(20)19-13)15(21)18-10-11-6-5-7-17-16(11)22-4-2/h5-9H,3-4,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: FHKHZRQCGKLNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8930263
• LogD (pH = 7.4): 0.89352006
• Log P: 0.89363927
• 摩尔折射率: 85.0875 cm^3
• 极化性: 31.584337 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6