methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)quinoxaline-6-carboxylate

• ChemBase编号: 71139
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: n1c(cnc2cc(ccc12)C(=O)OC)c1c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(c1cnc3c(n1)ccc(c3)C(=O)OC)c([nH]2)C
• InChI: InChI=1S/C20H17N3O3/c1-11-19(14-9-13(25-2)5-7-15(14)22-11)18-10-21-17-8-12(20(24)26-3)4-6-16(17)23-18/h4-10,22H,1-3H3
• InChIKey: QEWWXIHUOUTDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)quinoxaline-6-carboxylate
• IUPAC传统名: methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)quinoxaline-6-carboxylate
• 别名: 3-(5-Methoxy-2-methyl-1H-indol-3-yl)-quinoxaline-6-carboxylic acid methyl ester

登记号

• PubChem SID: 162103601
• PubChem CID: 71299885

理论计算性质

• Acid pKa: 14.911805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.47628
• LogD (pH = 7.4): 3.476283
• Log P: 3.476283
• 摩尔折射率: 96.9393 cm^3
• 极化性: 40.982803 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false