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

• ChemBase ID: 344733
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenylimidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-[5-(4-methoxy-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1649103
• LogD (pH = 7.4): 4.407899
• Log P: 4.4124055
• Molar Refractivity: 112.9916 cm^3
• Polarizability: 46.206215 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.16
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 8