5-(2-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 853855
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1n(cnc1c1ccccc1)CC1CCOCC1)F
• InChI: InChI=1S/C22H23FN2O/c1-16-7-8-20(23)19(13-16)22-21(18-5-3-2-4-6-18)24-15-25(22)14-17-9-11-26-12-10-17/h2-8,13,15,17H,9-12,14H2,1H3
• InChIKey: INGFKLXFXGTTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5-(2-fluoro-5-methylphenyl)-4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 极化性: 41.436478 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.615109
• LogD (pH = 7.4): 4.7544827
• Log P: 4.7566643
• 摩尔折射率: 102.2385 cm^3

Provided by Chembridge

• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.58