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

• ChemBase ID: 322475
• Molecular Formular: C16H11ClN4O3
• Molecular Mass: 342.73654
• Monoisotopic Mass: 342.05196791
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nc(no1)c1c(Cl)cccc1
• Canonical SMILES: O=C1COc2c(N1Cc1onc(n1)c1ccccc1Cl)nccc2
• InChI: InChI=1S/C16H11ClN4O3/c17-11-5-2-1-4-10(11)15-19-13(24-20-15)8-21-14(22)9-23-12-6-3-7-18-16(12)21/h1-7H,8-9H2
• InChIKey: OOOPAEYFKBKCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6884108
• LogD (pH = 7.4): 2.6886747
• Log P: 2.688678
• Molar Refractivity: 96.8692 cm^3
• Polarizability: 33.043133 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -3.5
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 3