2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethan-1-ol

• ChemBase编号: 452578
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c20-10-11-21-15-9-5-4-8-14(15)17-16(18-12-19-17)13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,18,19)
• InChIKey: OHMIFKFICDJNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-(5-phenyl-3H-imidazol-4-yl)phenoxy]ethanol
• 别名: 2-[2-(4-phenyl-1H-imidazol-5-yl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 12.419622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3871973
• LogD (pH = 7.4): 2.6034677
• Log P: 2.6073046
• 摩尔折射率: 81.5462 cm^3
• 极化性: 34.105537 Å^3
• 极化表面积: 58.14 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.21
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5