methyl 2-(2-{2-hydroxy-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate

• ChemBase编号: 798357
• 分子式: C26H19N5O5
• 平均质量: 481.45956
• 单一同位素质量: 481.13861873
• SMILES: c1(C(=O)OC)c(cccc1)N=Nc1c2ccccc2cc(c1O)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1
• Canonical SMILES: COC(=O)c1ccccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C26H19N5O5/c1-36-25(34)17-8-4-5-9-19(17)30-31-22-16-7-3-2-6-14(16)12-18(23(22)32)24(33)27-15-10-11-20-21(13-15)29-26(35)28-20/h2-13,32H,1H3,(H,27,33)(H2,28,29,35)
• InChIKey: IESSXLDTYTXHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{2-hydroxy-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate
• IUPAC传统名: methyl 2-(2-{2-hydroxy-3-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate
• 别名: 2-((3-(((2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino)-carbonyl)-2-hydroxy-1-naphthalenyl)-azo)-benzoic acid methyl ester

登记号

• CAS号: 6985-92-8

理论计算性质

• Acid pKa: 10.338606
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.33257
• LogD (pH = 7.4): 5.3320823
• Log P: 5.3325763
• 摩尔折射率: 140.3037 cm^3
• 极化性: 50.1493 Å^3
• 极化表面积: 141.48 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%