3-hydroxy-4-{2-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]diazen-1-yl}-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase编号: 798324
• 分子式: C27H24N6O6S
• 平均质量: 560.58106
• 单一同位素质量: 560.14780352
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)O)N=Nc1c(cc(c(c1)OC)S(=O)(=O)NC)C
• Canonical SMILES: COc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)c(cc1S(=O)(=O)NC)C
• InChI: InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)
• InChIKey: FQVVGIYUIPHSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-{2-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]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-[5-methoxy-2-methyl-4-(methylsulfamoyl)phenyl]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-((5-methoxy-2-methyl-4-((methylamino)sulphonyl)phenyl)azo)naphthalene-2-carboxamide

登记号

• CAS号: 61951-98-2

理论计算性质

• Acid pKa: 9.441074
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.5145116
• LogD (pH = 7.4): 4.5110188
• Log P: 4.5145564
• 摩尔折射率: 156.8374 cm^3
• 极化性: 57.157475 Å^3
• 极化表面积: 170.58 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: 97%