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

• ChemBase编号: 414186
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)c1cc(c(cc1)O)OC
• Canonical SMILES: CSCC[C@H](n1cnc(c1c1ccc(c(c1)OC)O)c1ccccc1)CO
• InChI: InChI=1S/C21H24N2O3S/c1-26-19-12-16(8-9-18(19)25)21-20(15-6-4-3-5-7-15)22-14-23(21)17(13-24)10-11-27-2/h3-9,12,14,17,24-25H,10-11,13H2,1-2H3/t17-/m0/s1
• InChIKey: JEXSXGQPADBLRX-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3627834
• LogD (pH = 7.4): 3.589614
• Log P: 3.595419
• 摩尔折射率: 109.9313 cm^3
• 极化性: 45.00248 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8