2-(3-fluoro-2,4-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole

• ChemBase编号: 664685
• 分子式: C15H19FN2O
• 平均质量: 262.3225632
• 单一同位素质量: 262.14814146
• SMILES: c1(c2c(c(c(cc2)C)F)C)n(ccn1)CCCOC
• Canonical SMILES: COCCCn1ccnc1c1ccc(c(c1C)F)C
• InChI: InChI=1S/C15H19FN2O/c1-11-5-6-13(12(2)14(11)16)15-17-7-9-18(15)8-4-10-19-3/h5-7,9H,4,8,10H2,1-3H3
• InChIKey: WJWXUTKCUHONPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-2,4-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole
• IUPAC传统名: 2-(3-fluoro-2,4-dimethylphenyl)-1-(3-methoxypropyl)imidazole
• 别名: 2-(3-fluoro-2,4-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6937964
• LogD (pH = 7.4): 3.2646592
• Log P: 3.285751
• 摩尔折射率: 85.2188 cm^3
• 极化性: 28.563688 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: 2.9
• LOG S: -3.59
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5