2-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline

• ChemBase ID: 720524
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-27-20-8-4-5-16-9-10-17(23-21(16)20)15-25-11-13-26(14-12-25)22-24-18-6-2-3-7-19(18)28-22/h2-10H,11-15H2,1H3
• InChIKey: FGOZTBLSDAJHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• IUPAC Traditional name: 2-{[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methyl}-8-methoxyquinoline
• Synonyms: 2-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]methyl}-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8262773
• LogD (pH = 7.4): 3.7249925
• Log P: 3.7652073
• Molar Refractivity: 107.15 cm^3
• Polarizability: 43.73552 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -3.67
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 3