1-(5-fluoro-2-methylphenyl)-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 376257
• 分子式: C14H15FN2O
• 平均质量: 246.2801032
• 单一同位素质量: 246.11684133
• SMILES: n1(c(ncc1)C1COCC1)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1ccnc1C1COCC1)C
• InChI: InChI=1S/C14H15FN2O/c1-10-2-3-12(15)8-13(10)17-6-5-16-14(17)11-4-7-18-9-11/h2-3,5-6,8,11H,4,7,9H2,1H3
• InChIKey: XRJPRGBAGGKLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylphenyl)-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-(5-fluoro-2-methylphenyl)-2-(oxolan-3-yl)imidazole
• 别名: 1-(5-fluoro-2-methylphenyl)-2-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8881395
• LogD (pH = 7.4): 2.6044586
• Log P: 2.647943
• 摩尔折射率: 77.7004 cm^3
• 极化性: 26.08247 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.15
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2