(2S)-2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 320758
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](CCSC)CO)COCc1ccccc1
• Canonical SMILES: CSCC[C@H](n1cnc(c1COCc1ccccc1)c1ccccc1)CO
• InChI: InChI=1S/C22H26N2O2S/c1-27-13-12-20(14-25)24-17-23-22(19-10-6-3-7-11-19)21(24)16-26-15-18-8-4-2-5-9-18/h2-11,17,20,25H,12-16H2,1H3/t20-/m0/s1
• InChIKey: FTJYYNSRRKMENG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.998864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.837517
• LogD (pH = 7.4): 4.0069
• Log P: 4.00968
• Molar Refractivity: 112.5307 cm^3
• Polarizability: 44.900578 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.42
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 10