8-fluoro-2-(3-hydroxyazetidine-1-carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 828638
• Molecular Formular: C13H11FN2O3
• Molecular Mass: 262.2364432
• Monoisotopic Mass: 262.07537044
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C13H11FN2O3/c14-9-3-1-2-8-11(18)4-10(15-12(8)9)13(19)16-5-7(17)6-16/h1-4,7,17H,5-6H2,(H,15,18)
• InChIKey: HITULAOHSRSQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-(3-hydroxyazetidine-1-carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2-(3-hydroxyazetidine-1-carbonyl)-1H-quinolin-4-one
• Synonyms: 8-fluoro-2-[(3-hydroxyazetidin-1-yl)carbonyl]quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2834787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5520622
• LogD (pH = 7.4): 0.22302596
• Log P: 0.558808
• Molar Refractivity: 68.1495 cm^3
• Polarizability: 24.320677 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -1.58
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 1