4-{1-[(1S)-2-hydroxy-1-phenylethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyphenol

• ChemBase编号: 473787
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)O)OC)[C@@H](c1ccccc1)CO
• Canonical SMILES: COc1cc(ccc1O)c1n(cnc1c1ccccc1)[C@@H](c1ccccc1)CO
• InChI: InChI=1S/C24H22N2O3/c1-29-22-14-19(12-13-21(22)28)24-23(18-10-6-3-7-11-18)25-16-26(24)20(15-27)17-8-4-2-5-9-17/h2-14,16,20,27-28H,15H2,1H3/t20-/m1/s1
• InChIKey: OEOAHYHJZCSAEO-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1S)-2-hydroxy-1-phenylethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyphenol
• IUPAC传统名: 4-{3-[(1S)-2-hydroxy-1-phenylethyl]-5-phenylimidazol-4-yl}-2-methoxyphenol
• 别名: 4-{1-[(1S)-2-hydroxy-1-phenylethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.808915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.092467
• LogD (pH = 7.4): 4.306157
• Log P: 4.3116555
• 摩尔折射率: 112.7066 cm^3
• 极化性: 46.048965 Å^3
• 极化表面积: 67.51 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: 2
• Log P: 3.6
• LOG S: -5.1
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6