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

• ChemBase ID: 653571
• Molecular Formular: C21H18N4O3
• Molecular Mass: 374.39262
• Monoisotopic Mass: 374.13789046
• SMILES: c12c(C(c3cc(Cn4nccc4)ccc3)CC(=O)N1)cc1NC(=O)COc1c2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H18N4O3/c26-20-9-15(14-4-1-3-13(7-14)11-25-6-2-5-22-25)16-8-18-19(10-17(16)23-20)28-12-21(27)24-18/h1-8,10,15H,9,11-12H2,(H,23,26)(H,24,27)
• InChIKey: JDLZWEABRLLKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8710197
• LogD (pH = 7.4): 1.8711187
• Log P: 1.8711432
• Molar Refractivity: 117.1126 cm^3
• Polarizability: 38.911438 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.22
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 3