8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-3-methyl-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione

• ChemBase ID: 724003
• Molecular Formular: C20H15FN4O3
• Molecular Mass: 378.3565032
• Monoisotopic Mass: 378.11281858
• SMILES: c1(=O)n(c2c(o1)cc1C(c3c(n4nccc4)ccc(c3)F)CC(=O)Nc1c2)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1cc(F)ccc1n1cccn1)oc(=O)n3C
• InChI: InChI=1S/C20H15FN4O3/c1-24-17-10-15-13(8-18(17)28-20(24)27)12(9-19(26)23-15)14-7-11(21)3-4-16(14)25-6-2-5-22-25/h2-8,10,12H,9H2,1H3,(H,23,26)
• InChIKey: DPAHCBRHRRRSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-3-methyl-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• IUPAC Traditional name: 8-[5-fluoro-2-(pyrazol-1-yl)phenyl]-3-methyl-5H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• Synonyms: 8-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-3-methyl-7,8-dihydro[1,3]oxazolo[5,4-g]quinoline-2,6(3H,5H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3883524
• LogD (pH = 7.4): 2.3884084
• Log P: 2.3884091
• Molar Refractivity: 100.7297 cm^3
• Polarizability: 37.508667 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.83
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2