4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase ID: 333835
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)O)CC1OCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C20H20N2O2/c23-17-10-8-16(9-11-17)20-19(15-5-2-1-3-6-15)21-14-22(20)13-18-7-4-12-24-18/h1-3,5-6,8-11,14,18,23H,4,7,12-13H2
• InChIKey: MRIXWKPLABDESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol
• IUPAC Traditional name: 4-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]phenol
• Synonyms: 4-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.817951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5368485
• LogD (pH = 7.4): 3.78737
• Log P: 3.7937777
• Molar Refractivity: 93.923 cm^3
• Polarizability: 38.81082 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.83
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4