4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

• ChemBase编号: 798187
• 分子式: C23H15Cl2N3O2
• 平均质量: 436.2901
• 单一同位素质量: 435.0541321
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccccc1)O)N=Nc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,29H,(H,26,30)
• InChIKey: HXJSTOXKASOAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
• IUPAC传统名: 4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
• 别名: 4-((2,5-dichlorophenyl)azo)-3-hydroxy-n-phenylNaphthalene-2-carboxamide

登记号

• CAS号: 6041-94-7

理论计算性质

• Acid pKa: 10.356132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.365019
• LogD (pH = 7.4): 7.36455
• Log P: 7.365025
• 摩尔折射率: 123.9512 cm^3
• 极化性: 46.038963 Å^3
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%