4-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline

• ChemBase ID: 437506
• Molecular Formular: C22H19N3O
• Molecular Mass: 341.40576
• Monoisotopic Mass: 341.15281224
• SMILES: c12c(noc1CCN(C2)Cc1c2c(ncc1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc2c1CN(CC2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H19N3O/c1-2-6-16(7-3-1)22-19-15-25(13-11-21(19)26-24-22)14-17-10-12-23-20-9-5-4-8-18(17)20/h1-10,12H,11,13-15H2
• InChIKey: FSFIOJGZWWTNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline
• IUPAC Traditional name: 4-({3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}methyl)quinoline
• Synonyms: 4-[(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1933541
• LogD (pH = 7.4): 2.9654849
• Log P: 3.9255795
• Molar Refractivity: 102.6383 cm^3
• Polarizability: 41.671864 Å^3
• Polar Surface Area: 42.16 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: 3.76
• LOG S: -3.69
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3