2-{2-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase ID: 524274
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O2/c25-14-15-26-20-13-7-6-12-19(20)22-21(17-8-2-1-3-9-17)23-16-24(22)18-10-4-5-11-18/h1-9,12-13,16,18,25H,10-11,14-15H2
• InChIKey: LWCBVOWMIKHGCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[3-(cyclopent-3-en-1-yl)-5-phenylimidazol-4-yl]phenoxy}ethanol
• Synonyms: 2-[2-(1-cyclopent-3-en-1-yl-4-phenyl-1H-imidazol-5-yl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.666054
• LogD (pH = 7.4): 3.8212702
• Log P: 3.823761
• Molar Refractivity: 103.9727 cm^3
• Polarizability: 42.28001 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.42
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 6