3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide

• ChemBase编号: 110574
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: C/C(=C(/N=N/c1ccc(C)cc1[N+](=O)[O-])\C(=O)Nc1ccccc1)/O
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])/N=N/C(=C(\O)/C)/C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,22H,1-2H3,(H,18,23)
• InChIKey: QGNDAXYFYSPDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide
• IUPAC传统名: 3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide
• 别名: HANSA YELLOW

登记号

• PubChem SID: 162106448
• PubChem CID: 5359747

理论计算性质

• Acid pKa: 5.6179523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4135354
• LogD (pH = 7.4): 1.8780069
• Log P: 3.6594934
• 摩尔折射率: 98.0227 cm^3
• 极化性: 34.20104 Å^3
• 极化表面积: 119.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05215575

MP Biomedicals Rare Chemical collection