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

• ChemBase编号: 469335
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)Cc1c(onc1C)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C24H25N3O3/c1-4-29-22-11-10-19(12-20(22)14-28)24-23(18-8-6-5-7-9-18)25-15-27(24)13-21-16(2)26-30-17(21)3/h5-12,15,28H,4,13-14H2,1-3H3
• InChIKey: HEOJWTDASHOBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.28514
• LogD (pH = 7.4): 3.5260396
• Log P: 3.5304909
• 摩尔折射率: 117.5109 cm^3
• 极化性: 46.735992 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.85
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7