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

• ChemBase ID: 468698
• Molecular Formular: C20H15ClN2O4
• Molecular Mass: 382.7971
• Monoisotopic Mass: 382.07203465
• SMILES: c12c(C(C3=Cc4c(OC3)ccc(c4)Cl)CC(=O)N1)cc1NC(=O)COc1c2
• Canonical SMILES: O=C1Nc2cc3OCC(=O)Nc3cc2C(C1)C1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H15ClN2O4/c21-12-1-2-17-10(4-12)3-11(8-26-17)13-6-19(24)22-15-7-18-16(5-14(13)15)23-20(25)9-27-18/h1-5,7,13H,6,8-9H2,(H,22,24)(H,23,25)
• InChIKey: QBUYWHMYAPTOJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.652928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.256266
• LogD (pH = 7.4): 2.2562432
• Log P: 2.2562664
• Molar Refractivity: 102.9786 cm^3
• Polarizability: 37.953167 Å^3
• Polar Surface Area: 76.66 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: 2.62
• LOG S: -4.23
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1