N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide

• ChemBase ID: 587570
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: C(=O)(Nc1c(/C=C/c2nc3c(O)cccc3cc2)cccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H20N2O3/c25-19-8-3-6-16-11-13-17(23-21(16)19)12-10-15-5-1-2-7-18(15)24-22(26)20-9-4-14-27-20/h1-3,5-8,10-13,20,25H,4,9,14H2,(H,24,26)/b12-10+
• InChIKey: ILRCGCIGFJEVCH-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}oxolane-2-carboxamide
• Synonyms: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.319456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.057322
• LogD (pH = 7.4): 4.076483
• Log P: 4.08218
• Molar Refractivity: 105.5706 cm^3
• Polarizability: 41.119225 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.63
• LOG S: -4.35
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4