7-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 555681
• Molecular Formular: C17H13FN4O4
• Molecular Mass: 356.3079232
• Monoisotopic Mass: 356.09208314
• SMILES: n1c(onc1CNC(=O)C1c2c(NC(=O)C1)cc(cc2)F)c1occc1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H13FN4O4/c18-9-3-4-10-11(7-15(23)20-12(10)6-9)16(24)19-8-14-21-17(26-22-14)13-2-1-5-25-13/h1-6,11H,7-8H2,(H,19,24)(H,20,23)
• InChIKey: COWACCPLIXFXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 7-fluoro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.705041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.538348
• LogD (pH = 7.4): 1.5383285
• Log P: 1.5383482
• Molar Refractivity: 99.593 cm^3
• Polarizability: 32.90699 Å^3
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.91
• LOG S: -2.58
• Polar Surface Area: 110.26 Å^2
• Rotatable Bonds: 4