5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 542716
• Molecular Formular: C24H23N3O3
• Molecular Mass: 401.45772
• Monoisotopic Mass: 401.17394161
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2noc(c2)COc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C24H23N3O3/c28-23(26-13-16-11-17-6-7-19(16)24(17)8-9-24)20-12-18(30-27-20)14-29-21-5-1-3-15-4-2-10-25-22(15)21/h1-7,10,12,16-17,19H,8-9,11,13-14H2,(H,26,28)/t16-,17-,19-/m1/s1
• InChIKey: KPZCPSWRENSOID-ZHALLVOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(quinolin-8-yloxy)methyl]-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(8-quinolinyloxy)methyl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9829292
• LogD (pH = 7.4): 2.9838428
• Log P: 2.983861
• Molar Refractivity: 112.7548 cm^3
• Polarizability: 43.86487 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -5.4
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6