2-(3-{1-[4-(2-hydroxyethyl)phenyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase编号: 626325
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(n(c2ccc(cc2)CCO)ccn1)c1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)c1nccn1c1ccc(cc1)CCO
• InChI: InChI=1S/C19H20N2O3/c22-11-8-15-4-6-17(7-5-15)21-10-9-20-19(21)16-2-1-3-18(14-16)24-13-12-23/h1-7,9-10,14,22-23H,8,11-13H2
• InChIKey: SOQRITSFRBSXCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0357037
• LogD (pH = 7.4): 2.4252806
• Log P: 2.4347186
• 摩尔折射率: 113.4344 cm^3
• 极化性: 36.889297 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.91
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7