8-{[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline

• ChemBase ID: 493900
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCCCCCC1
• InChI: InChI=1S/C21H23N3O3/c25-21(24-12-4-2-1-3-5-13-24)18-14-17(27-23-18)15-26-19-10-6-8-16-9-7-11-22-20(16)19/h6-11,14H,1-5,12-13,15H2
• InChIKey: XFLZJNAPJLQPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline
• IUPAC Traditional name: 8-{[3-(azocane-1-carbonyl)-1,2-oxazol-5-yl]methoxy}quinoline
• Synonyms: 8-{[3-(1-azocanylcarbonyl)-5-isoxazolyl]methoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4046633
• LogD (pH = 7.4): 3.4055834
• Log P: 3.405595
• Molar Refractivity: 102.2184 cm^3
• Polarizability: 40.038357 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: 3.37
• LOG S: -4.09
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4