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

• ChemBase编号: 592833
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H19N3O3/c1-4-22-16-12(6-5-7-17-16)9-18-14(20)13-10(2)8-11(3)19-15(13)21/h5-8H,4,9H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: TYPKIAJUDXSGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.766055
• LogD (pH = 7.4): 0.76657045
• Log P: 0.7666673
• 摩尔折射率: 84.9206 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5