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

• ChemBase编号: 427843
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)F)C)CC1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)C)c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C21H21FN2O/c1-15-12-17(22)9-10-19(15)21-20(16-6-3-2-4-7-16)23-14-24(21)13-18-8-5-11-25-18/h2-4,6-7,9-10,12,14,18H,5,8,11,13H2,1H3
• InChIKey: FIPHLWXFHXDRBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.504761
• LogD (pH = 7.4): 4.7489285
• Log P: 4.7534666
• 摩尔折射率: 97.1997 cm^3
• 极化性: 39.581486 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: 4.18
• LOG S: -5.22
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4