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

• ChemBase编号: 798199
• 分子式: C24H17ClN4O4
• 平均质量: 460.86918
• 单一同位素质量: 460.09383272
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccc(cc1)Cl)O)N=Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,30H,1H3,(H,26,31)
• InChIKey: ITHKKUPWEBSLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 6410-30-6

理论计算性质

• Acid pKa: 10.352061
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.21438
• LogD (pH = 7.4): 7.213907
• Log P: 7.214386
• 摩尔折射率: 130.5081 cm^3
• 极化性: 47.77592 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%