9-(1-phenyl-1H-pyrazol-5-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase ID: 366126
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc1c(NC(=O)CO1)c2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)c1ccnn1c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-19-9-14(17-6-7-21-24(17)12-4-2-1-3-5-12)13-8-16-18(10-15(13)22-19)27-11-20(26)23-16/h1-8,10,14H,9,11H2,(H,22,25)(H,23,26)
• InChIKey: RTXJXFPITJFRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-phenyl-1H-pyrazol-5-yl)-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC Traditional name: 9-(2-phenylpyrazol-3-yl)-1H,3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• Synonyms: 9-(1-phenyl-1H-pyrazol-5-yl)-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.651541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6466322
• LogD (pH = 7.4): 1.6466522
• Log P: 1.646676
• Molar Refractivity: 101.9128 cm^3
• Polarizability: 37.817535 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.27
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 2