2-{2-[5-(cyclohexylsulfanyl)furan-2-yl]-1H-imidazol-1-yl}ethan-1-ol

• ChemBase ID: 333896
• Molecular Formular: C15H20N2O2S
• Molecular Mass: 292.3965
• Monoisotopic Mass: 292.12454889
• SMILES: c1(c2oc(cc2)SC2CCCCC2)n(ccn1)CCO
• Canonical SMILES: OCCn1ccnc1c1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C15H20N2O2S/c18-11-10-17-9-8-16-15(17)13-6-7-14(19-13)20-12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2
• InChIKey: OPNFHSIUCRRKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(cyclohexylsulfanyl)furan-2-yl]-1H-imidazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[5-(cyclohexylsulfanyl)furan-2-yl]imidazol-1-yl}ethanol
• Synonyms: 2-{2-[5-(cyclohexylthio)-2-furyl]-1H-imidazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.6952727
• LogD (pH = 7.4): 2.7813485
• Log P: 2.7825894
• Molar Refractivity: 90.8191 cm^3
• Polarizability: 31.892841 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.454403
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.72
• LOG S: -3.66
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3