4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase编号: 798140
• 分子式: C26H22N4O4
• 平均质量: 454.47728
• 单一同位素质量: 454.1641052
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)OCC)O)N=Nc1ccc(cc1)C(=O)N
• Canonical SMILES: CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,31H,2H2,1H3,(H2,27,32)(H,28,33)
• InChIKey: BGVYDWVAGZBEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC传统名: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
• 别名: 4-((4-(aminocarbonyl)phenyl)azo)-n-(2-ethoxyphenyl)-3-hydroxyNaphthalene-2-carboxamide

登记号

• CAS号: 2786-76-7

理论计算性质

• Acid pKa: 10.344291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.2067056
• LogD (pH = 7.4): 5.206225
• Log P: 5.2067127
• 摩尔折射率: 134.6318 cm^3
• 极化性: 49.47709 Å^3
• 极化表面积: 126.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%