3-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 328843
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1(c(c2oc(cc2)C)c(nc1)c1ccccc1)C1CN2CCC1CC2
• Canonical SMILES: Cc1ccc(o1)c1c(ncn1C1CN2CCC1CC2)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-15-7-8-19(25-15)21-20(17-5-3-2-4-6-17)22-14-24(21)18-13-23-11-9-16(18)10-12-23/h2-8,14,16,18H,9-13H2,1H3
• InChIKey: WSOQWXNXXCVECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-methylfuran-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-[5-(5-methylfuran-2-yl)-4-phenylimidazol-1-yl]-1-azabicyclo[2.2.2]octane
• Synonyms: 3-[5-(5-methyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.08839869
• LogD (pH = 7.4): 1.7438203
• Log P: 3.314211
• Molar Refractivity: 99.1983 cm^3
• Polarizability: 40.645176 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.76
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 3