2-(2,6-difluoro-3-methylphenyl)-1-[2-(oxolan-3-yl)ethyl]-1H-imidazole

• ChemBase编号: 336270
• 分子式: C16H18F2N2O
• 平均质量: 292.3237264
• 单一同位素质量: 292.13871965
• SMILES: c1(c2c(c(ccc2F)C)F)n(ccn1)CCC1COCC1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCC1CCOC1)F)C
• InChI: InChI=1S/C16H18F2N2O/c1-11-2-3-13(17)14(15(11)18)16-19-6-8-20(16)7-4-12-5-9-21-10-12/h2-3,6,8,12H,4-5,7,9-10H2,1H3
• InChIKey: PXBNRBIBYCYZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluoro-3-methylphenyl)-1-[2-(oxolan-3-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2,6-difluoro-3-methylphenyl)-1-[2-(oxolan-3-yl)ethyl]imidazole
• 别名: 2-(2,6-difluoro-3-methylphenyl)-1-[2-(tetrahydrofuran-3-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1065352
• LogD (pH = 7.4): 3.320078
• Log P: 3.3238342
• 摩尔折射率: 87.7786 cm^3
• 极化性: 29.4599 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: 1.49
• LOG S: -2.6
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4