1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate

• ChemBase编号: 798355
• 分子式: C18H15Cl3N3O4-
• 平均质量: 443.6884
• 单一同位素质量: 442.01281402
• SMILES: n1(cncc1)CC(c1c(cc(cc1)Cl)Cl)OCc1ccc(cc1)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)[O-]
• InChI: InChI=1S/C18H15Cl3N2O.NO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;/q;-1
• InChIKey: OKHLIYJAUVITMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate
• IUPAC传统名: econazole nitrate
• 别名: 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)imidazole nitrate; 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)-ethyl)-1h-imidazole mononitrate

登记号

• CAS号: 24169-02-6; 68797-31-9

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8221188
• LogD (pH = 7.4): 5.286615
• Log P: 5.3523235
• 摩尔折射率: 98.2628 cm^3
• 极化性: 38.087494 Å^3
• 极化表面积: 27.05 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: 98%