1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 727265
• 分子式: C15H16F2N2O
• 平均质量: 278.2971464
• 单一同位素质量: 278.12306958
• SMILES: n1(c(ncc1)C1COCC1)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C15H16F2N2O/c1-10-2-3-11(14(17)13(10)16)8-19-6-5-18-15(19)12-4-7-20-9-12/h2-3,5-6,12H,4,7-9H2,1H3
• InChIKey: CFRGFRKXMTZKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-2-(oxolan-3-yl)imidazole
• 别名: 1-(2,3-difluoro-4-methylbenzyl)-2-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9760735
• LogD (pH = 7.4): 2.775065
• Log P: 2.8571596
• 摩尔折射率: 72.4325 cm^3
• 极化性: 26.90259 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: 1.89
• LOG S: -2.84
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3