2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazole

• ChemBase编号: 382041
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccnc1C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H23FN2O/c1-13-4-5-16(19)10-15(13)12-21-8-7-20-17(21)14-6-9-22-18(2,3)11-14/h4-5,7-8,10,14H,6,9,11-12H2,1-3H3
• InChIKey: VZZCIKSMUVAMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-1-[(5-fluoro-2-methylphenyl)methyl]imidazole
• 别名: 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(5-fluoro-2-methylbenzyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7590978
• LogD (pH = 7.4): 3.577151
• Log P: 3.7002704
• 摩尔折射率: 86.0281 cm^3
• 极化性: 32.689564 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.27
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3