8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline

• ChemBase ID: 526368
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H19N3O3/c24-20(23-11-13-6-7-15(23)9-13)17-10-16(26-22-17)12-25-18-5-1-3-14-4-2-8-21-19(14)18/h1-5,8,10,13,15H,6-7,9,11-12H2/t13-,15-/m0/s1
• InChIKey: LEKOUQYMNWGNMY-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• IUPAC Traditional name: 8-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methoxy)quinoline
• Synonyms: 8-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-5-isoxazolyl}methoxy)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.466733
• LogD (pH = 7.4): 2.467653
• Log P: 2.4676647
• Molar Refractivity: 95.4266 cm^3
• Polarizability: 37.47007 Å^3
• Polar Surface Area: 68.46 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: 2.0
• LOG S: -3.46
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4