3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase编号: 798358
• 分子式: C25H18N6O6
• 平均质量: 498.44702
• 单一同位素质量: 498.12878233
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)O)N=Nc1c(cc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)[N+](=O)[O-]
• InChI: InChI=1S/C25H18N6O6/c1-37-21-12-15(31(35)36)7-9-19(21)29-30-22-16-5-3-2-4-13(16)10-17(23(22)32)24(33)26-14-6-8-18-20(11-14)28-25(34)27-18/h2-12,32H,1H3,(H,26,33)(H2,27,28,34)
• InChIKey: HECMZBWRWWVBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-4-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• 别名: n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-hydroxy-4-((2-methoxy-4-nitrophenyl)azo)-2-naphthalenecarboxamide

登记号

• CAS号: 6985-95-1

理论计算性质

• Acid pKa: 9.852243
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 5.111393
• LogD (pH = 7.4): 5.1098986
• Log P: 5.111412
• 摩尔折射率: 141.0621 cm^3
• 极化性: 50.140533 Å^3
• 极化表面积: 167.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%