5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazole

• ChemBase ID: 571182
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: n1(c(c(nc1)c1ccccc1)C)C1CC2(OC1)CCCC2
• Canonical SMILES: Cc1c(ncn1C1COC2(C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-14-17(15-7-3-2-4-8-15)19-13-20(14)16-11-18(21-12-16)9-5-6-10-18/h2-4,7-8,13,16H,5-6,9-12H2,1H3
• InChIKey: NMSFZPWVDVPTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenylimidazole
• Synonyms: 5-methyl-1-(1-oxaspiro[4.4]non-3-yl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8396153
• LogD (pH = 7.4): 3.463248
• Log P: 3.4907858
• Molar Refractivity: 83.7363 cm^3
• Polarizability: 33.78005 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -3.81
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2