2-(4-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase ID: 680001
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)OCCO)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: OCCOc1ccc(cc1)c1c(ncn1[C@H]1COC[C@@H]1OC)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-26-20-14-27-13-19(20)24-15-23-21(16-5-3-2-4-6-16)22(24)17-7-9-18(10-8-17)28-12-11-25/h2-10,15,19-20,25H,11-14H2,1H3/t19-,20-/m0/s1
• InChIKey: IZWMLLCNBJXGHS-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{3-[(3S,4R)-4-methoxyoxolan-3-yl]-5-phenylimidazol-4-yl}phenoxy)ethanol
• Synonyms: 2-(4-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4462755
• LogD (pH = 7.4): 2.680753
• Log P: 2.685039
• Molar Refractivity: 105.9013 cm^3
• Polarizability: 43.811256 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.97
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 7