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

• ChemBase编号: 451805
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(c1cc2nccnc2cc1)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H16N4O2/c1-2-23-17-13(4-3-7-20-17)11-21-16(22)12-5-6-14-15(10-12)19-9-8-18-14/h3-10H,2,11H2,1H3,(H,21,22)
• InChIKey: TTWKJAVWEXWYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]quinoxaline-6-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.650182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6731608
• LogD (pH = 7.4): 1.6737818
• Log P: 1.6737896
• 摩尔折射率: 85.4065 cm^3
• 极化性: 33.784367 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: 1.71
• LOG S: -2.91
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5