N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 764937
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H18N4O4/c1-2-14-9-15(28-24-14)10-22-20(25)16-11-27-18(23-16)12-26-17-7-3-5-13-6-4-8-21-19(13)17/h3-9,11H,2,10,12H2,1H3,(H,22,25)
• InChIKey: SOHJRUPYKCWYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[(3-ethyl-5-isoxazolyl)methyl]-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.922509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0129244
• LogD (pH = 7.4): 2.0138292
• Log P: 2.0138526
• Molar Refractivity: 99.8451 cm^3
• Polarizability: 38.91513 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.33
• LOG S: -4.89
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 6