8-fluoro-4-oxo-N-[3-(propan-2-yloxy)propyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 543883
• Molecular Formular: C16H19FN2O3
• Molecular Mass: 306.3320632
• Monoisotopic Mass: 306.1379707
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C16H19FN2O3/c1-10(2)22-8-4-7-18-16(21)13-9-14(20)11-5-3-6-12(17)15(11)19-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: FIDRXLWNWTWMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-[3-(propan-2-yloxy)propyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-(3-isopropoxypropyl)-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(3-isopropoxypropyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3554354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9176285
• LogD (pH = 7.4): 1.6227993
• Log P: 1.923359
• Molar Refractivity: 84.3356 cm^3
• Polarizability: 30.576067 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.65
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6