3-hydroxy-4-{2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl}naphthalene-2-carboxamide

• ChemBase编号: 798173
• 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)N)O)N=Nc1c(ccc(c1)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)N)C(=O)Nc1ccccc1
• InChI: InChI=1S/C25H20N4O4/c1-33-21-12-11-16(25(32)27-17-8-3-2-4-9-17)14-20(21)28-29-22-18-10-6-5-7-15(18)13-19(23(22)30)24(26)31/h2-14,30H,1H3,(H2,26,31)(H,27,32)
• InChIKey: LFFICOHZNUVGRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-{2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl}naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-4-{2-[2-methoxy-5-(phenylcarbamoyl)phenyl]diazen-1-yl}naphthalene-2-carboxamide
• 别名: 4-((5-(anilino)carbonyl-2-methoxyphenyl)azo)-3-hydroxyNaphthalene-2-carboxamide

登记号

• CAS号: 56396-10-2

理论计算性质

• Acid pKa: 10.634472
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.4999013
• LogD (pH = 7.4): 5.4996557
• Log P: 5.4999046
• 摩尔折射率: 129.8832 cm^3
• 极化性: 47.63544 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: false

分子性质

产品相关信息

• 纯度: 97%