3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide

• ChemBase编号: 798211
• 分子式: C25H20N4O4
• 平均质量: 440.4507
• 单一同位素质量: 440.14845514
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)C)O)N=Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)[N+](=O)[O-])Nc1ccccc1C
• InChI: InChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-13-17-8-4-5-9-19(17)23(24(20)30)28-27-22-14-18(29(32)33)12-11-16(22)2/h3-14,30H,1-2H3,(H,26,31)
• InChIKey: NWDMDFAMCIHORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide
• 别名: 3-hydroxy-4-((2-methyl-5-nitrophenyl)azo)-n-(2-methylphenyl)-2-Naphthalenecarboxamide

登记号

• CAS号: 6655-84-1

理论计算性质

• Acid pKa: 10.358897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.1237564
• LogD (pH = 7.4): 7.1232905
• Log P: 7.1237626
• 摩尔折射率: 130.7445 cm^3
• 极化性: 47.671635 Å^3
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%