2-ethoxy-4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenol

• ChemBase编号: 415290
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OCC)Cc1cnccc1
• Canonical SMILES: CCOc1cc(ccc1O)c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c1-2-28-21-13-19(10-11-20(21)27)23-22(18-8-4-3-5-9-18)25-16-26(23)15-17-7-6-12-24-14-17/h3-14,16,27H,2,15H2,1H3
• InChIKey: UALFEWLBPKZXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenol
• IUPAC传统名: 2-ethoxy-4-[5-phenyl-3-(pyridin-3-ylmethyl)imidazol-4-yl]phenol
• 别名: 2-ethoxy-4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.801297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6789584
• LogD (pH = 7.4): 4.072509
• Log P: 4.081126
• 摩尔折射率: 109.3358 cm^3
• 极化性: 44.543034 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: 3.73
• LOG S: -3.8
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6