3-{1-[1-(2-hydroxyphenyl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 857486
• 分子式: C23H20N2O2
• 平均质量: 356.4171
• 单一同位素质量: 356.15247789
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)C(c1c(O)cccc1)C
• Canonical SMILES: Oc1cccc(c1)c1c(ncn1C(c1ccccc1O)C)c1ccccc1
• InChI: InChI=1S/C23H20N2O2/c1-16(20-12-5-6-13-21(20)27)25-15-24-22(17-8-3-2-4-9-17)23(25)18-10-7-11-19(26)14-18/h2-16,26-27H,1H3
• InChIKey: WWMZMHFHRGEYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-hydroxyphenyl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 3-{3-[1-(2-hydroxyphenyl)ethyl]-5-phenylimidazol-4-yl}phenol
• 别名: 2-{1-[5-(3-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.582873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.000918
• LogD (pH = 7.4): 5.2062016
• Log P: 5.2126718
• 摩尔折射率: 106.6806 cm^3
• 极化性: 43.567867 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.04
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4