N-[3-(cyclohexyloxy)-2-hydroxypropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 645650
• Molecular Formular: C19H23FN2O4
• Molecular Mass: 362.3953232
• Monoisotopic Mass: 362.16418545
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(COC1CCCCC1)CNC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H23FN2O4/c20-16-8-4-7-14-17(16)21-10-15(18(14)24)19(25)22-9-12(23)11-26-13-5-2-1-3-6-13/h4,7-8,10,12-13,23H,1-3,5-6,9,11H2,(H,21,24)(H,22,25)
• InChIKey: OXZZBCNZMNSZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.143386
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2092838
• LogD (pH = 7.4): 1.8079454
• Log P: 2.2185686
• Molar Refractivity: 96.0485 cm^3
• Polarizability: 36.01496 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.18
• LOG S: -4.56
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6