5-[2-(difluoromethoxy)phenyl]-1-(2-fluoroethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 408782
• 分子式: C18H15F3N2O
• 平均质量: 332.3197096
• 单一同位素质量: 332.11364777
• SMILES: c1(c(ncn1CCF)c1ccccc1)c1c(OC(F)F)cccc1
• Canonical SMILES: FCCn1cnc(c1c1ccccc1OC(F)F)c1ccccc1
• InChI: InChI=1S/C18H15F3N2O/c19-10-11-23-12-22-16(13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)24-18(20)21/h1-9,12,18H,10-11H2
• InChIKey: SISOXJKEUNXBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(difluoromethoxy)phenyl]-1-(2-fluoroethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-[2-(difluoromethoxy)phenyl]-1-(2-fluoroethyl)-4-phenylimidazole
• 别名: 5-[2-(difluoromethoxy)phenyl]-1-(2-fluoroethyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.492472
• LogD (pH = 7.4): 4.6463666
• Log P: 4.648831
• 摩尔折射率: 84.7597 cm^3
• 极化性: 34.20969 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.82
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4