4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase编号: 798155
• 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)OC)O)N=Nc1ccc(cc1)C(=O)N
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)
• InChIKey: HULNYTPFPARJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC传统名: 4-[2-(4-carbamoylphenyl)diazen-1-yl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
• 别名: 4-((4-(aminocarbonyl)phenyl)azo)-3-hydroxy-n-(2-methoxyphenyl)Naphthalene-2-carboxamide

登记号

• CAS号: 36968-27-1

理论计算性质

• Acid pKa: 10.344568
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.849898
• LogD (pH = 7.4): 4.849417
• Log P: 4.8499045
• 摩尔折射率: 129.8832 cm^3
• 极化性: 47.635193 Å^3
• 极化表面积: 126.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%