N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 593190
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N[C@H]1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H21N3O3/c25-21(23-17-10-13-6-7-15(17)9-13)18-11-16(27-24-18)12-26-19-5-1-3-14-4-2-8-22-20(14)19/h1-5,8,11,13,15,17H,6-7,9-10,12H2,(H,23,25)/t13-,15+,17-/m1/s1
• InChIKey: FNBYYRNDZQEAOC-UKPHBRMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.298446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9844515
• LogD (pH = 7.4): 2.9853668
• Log P: 2.9853835
• Molar Refractivity: 99.6089 cm^3
• Polarizability: 39.310616 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.48
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5