1-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 691416
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c2nc[nH]c2)n(ccn1)CCOC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)OCCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C20H28N4O/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)25-6-5-24-4-3-22-17(24)16-10-21-14-23-16/h3-4,10,14-15H,5-9,11-13H2,1-2H3,(H,21,23)
• InChIKey: CSHIKVFZKHZNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}-2-(1H-imidazol-4-yl)imidazole
• 别名: 1-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.306899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8041444
• LogD (pH = 7.4): 3.0116038
• Log P: 3.0151277
• 摩尔折射率: 107.2044 cm^3
• 极化性: 38.44087 Å^3
• 极化表面积: 55.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.02
• 极化表面积: 55.73 Å^2