2-(3-chloro-5-fluorophenyl)-1-(oxan-4-ylmethyl)-1H-imidazole

• ChemBase编号: 683131
• 分子式: C15H16ClFN2O
• 平均质量: 294.7517432
• 单一同位素质量: 294.09351904
• SMILES: c1(n(ccn1)CC1CCOCC1)c1cc(cc(c1)Cl)F
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1nccn1CC1CCOCC1
• InChI: InChI=1S/C15H16ClFN2O/c16-13-7-12(8-14(17)9-13)15-18-3-4-19(15)10-11-1-5-20-6-2-11/h3-4,7-9,11H,1-2,5-6,10H2
• InChIKey: HOYJYAMHIOYQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-1-(oxan-4-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(3-chloro-5-fluorophenyl)-1-(oxan-4-ylmethyl)imidazole
• 别名: 2-(3-chloro-5-fluorophenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.727702
• LogD (pH = 7.4): 3.2544188
• Log P: 3.2717555
• 摩尔折射率: 87.3258 cm^3
• 极化性: 29.887388 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: 2.54
• LOG S: -3.52
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3