3-(2-ethoxypyridin-3-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 754573
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H16N2O2/c1-4-18-14-11(6-5-7-15-14)12-8-9(2)10(3)16-13(12)17/h5-8H,4H2,1-3H3,(H,16,17)
• InChIKey: YVTAHVQTZAXXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxypyridin-3-yl)-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-ethoxypyridin-3-yl)-5,6-dimethyl-1H-pyridin-2-one
• 别名: 2'-ethoxy-5,6-dimethyl-3,3'-bipyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.647581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7059753
• LogD (pH = 7.4): 1.7062795
• Log P: 1.7063055
• 摩尔折射率: 71.9669 cm^3
• 极化性: 26.746973 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.36
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3