2-(2,2-dimethyloxan-4-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazole

• ChemBase编号: 707643
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H28N4O/c1-14(2)11-22-13-19-10-16(22)12-21-7-6-20-17(21)15-5-8-23-18(3,4)9-15/h6-7,10,13-15H,5,8-9,11-12H2,1-4H3
• InChIKey: CLWIZTWRGZQTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}imidazole
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.832099
• LogD (pH = 7.4): 2.1098554
• Log P: 2.3136575
• 摩尔折射率: 92.2437 cm^3
• 极化性: 35.370792 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.06
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 5