4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 862149
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1COc2c(N1Cc1ccc(cc1)n1cccn1)nccc2
• InChI: InChI=1S/C17H14N4O2/c22-16-12-23-15-3-1-8-18-17(15)20(16)11-13-4-6-14(7-5-13)21-10-2-9-19-21/h1-10H,11-12H2
• InChIKey: VLXAKNYYTKCQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8054155
• LogD (pH = 7.4): 1.8057524
• Log P: 1.8057567
• Molar Refractivity: 85.0719 cm^3
• Polarizability: 32.768585 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.57
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3