N-[3-(propan-2-yloxy)propyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 667820
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H23N3O4/c1-14(2)25-10-4-9-22-20(24)19-12-17(27-23-19)13-26-16-6-7-18-15(11-16)5-3-8-21-18/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,22,24)
• InChIKey: DEDXZVLXFDQGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-(3-isopropoxypropyl)-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.176405
• LogD (pH = 7.4): 2.228072
• Log P: 2.2287827
• Molar Refractivity: 101.054 cm^3
• Polarizability: 39.616222 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -5.24
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8