N-[(2-ethoxypyridin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 791578
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1c(nccc1)OCC)c2
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H20N4O2/c1-4-25-19-15(6-5-9-20-19)11-21-18(24)14-7-8-16-17(10-14)23-13(3)12(2)22-16/h5-10H,4,11H2,1-3H3,(H,21,24)
• InChIKey: BBDNVVCIMRGXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.653965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.935842
• LogD (pH = 7.4): 1.9365213
• Log P: 1.93653
• 摩尔折射率: 94.5895 cm^3
• 极化性: 37.31176 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.9
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5