4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol

• ChemBase编号: 786259
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OCC)Cc1c(onc1C)C
• Canonical SMILES: CCOc1cc(ccc1O)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H23N3O3/c1-4-28-21-12-18(10-11-20(21)27)23-22(17-8-6-5-7-9-17)24-14-26(23)13-19-15(2)25-29-16(19)3/h5-12,14,27H,4,13H2,1-3H3
• InChIKey: QWIOJDZDCQUVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol
• IUPAC传统名: 4-{3-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-phenylimidazol-4-yl}-2-ethoxyphenol
• 别名: 4-{1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-2-ethoxyphenol

理论计算性质

Provided by Chembridge

• LOG S: -5.87
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.49

JChem

• 摩尔折射率: 112.6759 cm^3
• 极化性: 44.883133 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.801205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.759418
• LogD (pH = 7.4): 3.9883692
• Log P: 3.9942753