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

• ChemBase编号: 434759
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-5-24-17-13(7-6-10-19-17)11-20-16(22)14-8-9-15(12(2)3)21(4)18(14)23/h6-10,12H,5,11H2,1-4H3,(H,20,22)
• InChIKey: BAJPTOLNMSWNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-6-isopropyl-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.865858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6338662
• LogD (pH = 7.4): 1.6344696
• Log P: 1.6344774
• 摩尔折射率: 94.5309 cm^3
• 极化性: 35.25936 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6