2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)

• ChemBase编号: 82893
• 分子式: C17H14N4O4
• 平均质量: 338.31746
• 单一同位素质量: 338.10150495
• SMILES: [n+]1(c(c([n+](c2ccccc12)[O-])C)C(=O)NNC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)NNC(=O)c1[n+]([O-])c2ccccc2[n+](c1C)[O-]
• InChI: InChI=1S/C17H14N4O4/c1-11-15(21(25)14-10-6-5-9-13(14)20(11)24)17(23)19-18-16(22)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,22)(H,19,23)
• InChIKey: MNWOKDDKWCHFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 2-methyl-3-[(phenylformohydrazido)carbonyl]quinoxaline-1,4-diium-1,4-bis(olate)
• 别名: 2-[(2-benzoylhydrazino)carbonyl]-3-methylquinoxalinediium-1,4-diolate

登记号

• MDL号: MFCD00277302
• PubChem SID: 162070012
• PubChem CID: 2779261

理论计算性质

• Acid pKa: 9.513806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3711045
• LogD (pH = 7.4): 0.36819372
• Log P: 0.3711418
• 摩尔折射率: 92.8444 cm^3
• 极化性: 34.059685 Å^3
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true