1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 641005
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1cc2c(OCCCO2)cc1
• Canonical SMILES: C1COc2c(OC1)ccc(c2)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-2-5-18(6-3-1)22-23(19-9-12-26-15-19)25(16-24-22)14-17-7-8-20-21(13-17)28-11-4-10-27-20/h1-3,5-8,13,16,19H,4,9-12,14-15H2
• InChIKey: NYUSLBRXTUSORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.826358
• LogD (pH = 7.4): 3.2590497
• Log P: 3.2706213
• Molar Refractivity: 108.1039 cm^3
• Polarizability: 42.855087 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -4.8
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 4