4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 544925
• Molecular Formular: C14H14N4O4
• Molecular Mass: 302.28536
• Monoisotopic Mass: 302.10150495
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1COc2c(N1Cc1noc(n1)C1CCCO1)nccc2
• InChI: InChI=1S/C14H14N4O4/c19-12-8-21-9-3-1-5-15-13(9)18(12)7-11-16-14(22-17-11)10-4-2-6-20-10/h1,3,5,10H,2,4,6-8H2
• InChIKey: FOTDYMRPAYJHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.60109586
• LogD (pH = 7.4): 0.6013622
• Log P: 0.6013656
• Molar Refractivity: 75.0174 cm^3
• Polarizability: 28.284994 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.9
• LOG S: -1.95
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 3