2-{2-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase编号: 560592
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: c1(n(cnc1c1ccccc1)Cc1cnccc1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c27-13-14-28-21-11-5-4-10-20(21)23-22(19-8-2-1-3-9-19)25-17-26(23)16-18-7-6-12-24-15-18/h1-12,15,17,27H,13-14,16H2
• InChIKey: XVBKBXYTXYNXRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0146005
• LogD (pH = 7.4): 3.3326178
• Log P: 3.3377814
• 摩尔折射率: 108.8986 cm^3
• 极化性: 44.563793 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.69
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7