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

• ChemBase ID: 788181
• Molecular Formular: C15H11N5O3
• Molecular Mass: 309.27954
• Monoisotopic Mass: 309.08618924
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=C1COc2c(N1Cc1nnc(o1)c1cccnc1)nccc2
• InChI: InChI=1S/C15H11N5O3/c21-13-9-22-11-4-2-6-17-14(11)20(13)8-12-18-19-15(23-12)10-3-1-5-16-7-10/h1-7H,8-9H2
• InChIKey: XQMOQRAMXBKKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: -0.85
• LOG S: -2.04
• Polar Surface Area: 94.24 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.42314634
• LogD (pH = 7.4): -0.4184184
• Log P: -0.41835776
• Molar Refractivity: 89.9075 cm^3
• Polarizability: 30.251957 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 3