5-(2,6-difluoro-3-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 851316
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c1(c2c(c(ccc2F)C)F)n(cnc1c1ccccc1)CC1OCCOC1
• Canonical SMILES: Fc1ccc(c(c1c1n(cnc1c1ccccc1)CC1OCCOC1)F)C
• InChI: InChI=1S/C21H20F2N2O2/c1-14-7-8-17(22)18(19(14)23)21-20(15-5-3-2-4-6-15)24-13-25(21)11-16-12-26-9-10-27-16/h2-8,13,16H,9-12H2,1H3
• InChIKey: COLLCEHOSCYVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluoro-3-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,6-difluoro-3-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenylimidazole
• 别名: 5-(2,6-difluoro-3-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1996346
• LogD (pH = 7.4): 4.270865
• Log P: 4.2718706
• 摩尔折射率: 98.9496 cm^3
• 极化性: 39.88913 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.07
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4