3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate

• ChemBase编号: 121451
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: [n+]1(c2c(nc(c1)CC(CC(=O)O)(C)C)ccc(c2)OC)[O-]
• Canonical SMILES: COc1ccc2c(c1)[n+]([O-])cc(n2)CC(CC(=O)O)(C)C
• InChI: InChI=1S/C15H18N2O4/c1-15(2,8-14(18)19)7-10-9-17(20)13-6-11(21-3)4-5-12(13)16-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)
• InChIKey: FCAOOSMLUZTAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate
• IUPAC传统名: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxalin-1-ium-1-olate
• 别名: 3-(3-carboxy-2,2-dimethylpropyl)-7-methoxyquinoxaline 1-oxide

登记号

• PubChem SID: 162215804
• PubChem CID: 665203

理论计算性质

• Acid pKa: 3.8374395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63581735
• LogD (pH = 7.4): -2.2145462
• Log P: 1.0302558
• 摩尔折射率: 76.9306 cm^3
• 极化性: 30.60562 Å^3
• 极化表面积: 84.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true