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

• ChemBase ID: 467887
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: c12c(C(c3nccs3)CC(=O)N1)cc1c(NC(=O)CO1)c2
• Canonical SMILES: O=C1Nc2cc3NC(=O)COc3cc2C(C1)c1nccs1
• InChI: InChI=1S/C14H11N3O3S/c18-12-4-8(14-15-1-2-21-14)7-3-11-10(5-9(7)16-12)17-13(19)6-20-11/h1-3,5,8H,4,6H2,(H,16,18)(H,17,19)
• InChIKey: PCGXHIFRPCSYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49890754
• LogD (pH = 7.4): 0.49914277
• Log P: 0.49918053
• Molar Refractivity: 78.2563 cm^3
• Polarizability: 28.616516 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.69
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 1