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

• ChemBase ID: 833292
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: N1(c2c(OCC1=O)cccn2)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C14H16N4O2/c1-11-8-16-17(9-11)6-3-7-18-13(19)10-20-12-4-2-5-15-14(12)18/h2,4-5,8-9H,3,6-7,10H2,1H3
• InChIKey: DCTOSIYQZWDQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7979918
• LogD (pH = 7.4): 0.7984217
• Log P: 0.79842716
• Molar Refractivity: 84.9966 cm^3
• Polarizability: 27.97796 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -1.67
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4