(2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 344733
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)c1c(cc(cc1)OC)C
• Canonical SMILES: CSCC[C@H](n1cnc(c1c1ccc(cc1C)OC)c1ccccc1)CO
• InChI: InChI=1S/C22H26N2O2S/c1-16-13-19(26-2)9-10-20(16)22-21(17-7-5-4-6-8-17)23-15-24(22)18(14-25)11-12-27-3/h4-10,13,15,18,25H,11-12,14H2,1-3H3/t18-/m0/s1
• InChIKey: FFKRIQNLPWHONB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenylimidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.998289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1649103
• LogD (pH = 7.4): 4.407899
• Log P: 4.4124055
• 摩尔折射率: 112.9916 cm^3
• 极化性: 46.206215 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.16
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 8