5-(2H-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 529487
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCC1)c1c2OCOc2ccc1
• Canonical SMILES: C1COC(C1)Cn1cnc(c1c1cccc2c1OCO2)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c1-2-6-15(7-3-1)19-20(17-9-4-10-18-21(17)26-14-25-18)23(13-22-19)12-16-8-5-11-24-16/h1-4,6-7,9-10,13,16H,5,8,11-12,14H2
• InChIKey: BMNSNRBHKMHWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-4-yl)-1-(oxolan-2-ylmethyl)-4-phenylimidazole
• Synonyms: 5-(1,3-benzodioxol-4-yl)-4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5723598
• LogD (pH = 7.4): 3.7182693
• Log P: 3.7205765
• Molar Refractivity: 97.709 cm^3
• Polarizability: 40.630512 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -4.7
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4