4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-ethoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboxamide

• ChemBase编号: 128550
• 分子式: C26H22N4O4
• 平均质量: 454.47728
• 单一同位素质量: 454.1641052
• SMILES: O=C1C(=Cc2ccccc2/C/1=N\Nc1ccc(C(=O)N)cc1)C(=O)Nc1ccccc1OCC
• Canonical SMILES: CCOc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N\Nc2ccc(cc2)C(=O)N)/C1=O
• InChI: InChI=1S/C26H22N4O4/c1-2-34-22-10-6-5-9-21(22)28-26(33)20-15-17-7-3-4-8-19(17)23(24(20)31)30-29-18-13-11-16(12-14-18)25(27)32/h3-15,29H,2H2,1H3,(H2,27,32)(H,28,33)
• InChIKey: PYUYQYBDJFMFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-ethoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboxamide
• IUPAC传统名: 4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-ethoxyphenyl)-3-oxonaphthalene-2-carboxamide
• 别名: C.I. 12475; C.I. Pigment Red 170; Naphthol Red

登记号

• CAS号: 2786-76-7
• PubChem SID: 162222857
• PubChem CID: 5359812; 6093233
• Chemspider ID: 4514376
• 维基百科标题: Naphthol_Red

理论计算性质

• Acid pKa: 11.915998
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.3923917
• LogD (pH = 7.4): 4.3924594
• Log P: 4.3924856
• 摩尔折射率: 132.5445 cm^3
• 极化性: 48.131542 Å^3
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true