6-(quinolin-5-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 841108
• Molecular Formular: C17H12N2O2
• Molecular Mass: 276.28938
• Monoisotopic Mass: 276.08987763
• SMILES: N1c2cc(c3c4c(nccc4)ccc3)ccc2OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)c1cccc2c1cccn2
• InChI: InChI=1S/C17H12N2O2/c20-17-10-21-16-7-6-11(9-15(16)19-17)12-3-1-5-14-13(12)4-2-8-18-14/h1-9H,10H2,(H,19,20)
• InChIKey: IOOYTFLSWFBAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(quinolin-5-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(quinolin-5-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-quinolin-5-yl-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.55448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5311415
• LogD (pH = 7.4): 2.5590951
• Log P: 2.559494
• Molar Refractivity: 79.8826 cm^3
• Polarizability: 32.779602 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.93
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 1