N-[(2-ethoxypyridin-3-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 817854
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C15H17N3O4/c1-3-22-15-10(5-4-6-16-15)8-18-14(20)11-7-12(19)13(21-2)9-17-11/h4-7,9H,3,8H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: USXIGEYPHVRXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2825365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48383
• LogD (pH = 7.4): 0.47911838
• Log P: 0.48450956
• 摩尔折射率: 82.3402 cm^3
• 极化性: 30.471134 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.23
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6