2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 853556
• Molecular Formular: C17H14N6O3
• Molecular Mass: 350.33146
• Monoisotopic Mass: 350.11273834
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCc1n[nH]cn1
• InChI: InChI=1S/C17H14N6O3/c24-17(19-7-14-20-10-21-23-14)12-8-26-15(22-12)9-25-13-5-1-3-11-4-2-6-18-16(11)13/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,23)
• InChIKey: XKNBOELCHLOLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(quinolin-8-yloxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775356
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0535779
• LogD (pH = 7.4): 1.0372043
• Log P: 1.0548018
• Molar Refractivity: 91.6794 cm^3
• Polarizability: 35.26999 Å^3
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.86
• LOG S: -2.32
• Polar Surface Area: 118.82 Å^2
• Rotatable Bonds: 6