4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 434865
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H23N3O4/c1-2-9-23-13-5-4-8-19(10-13)15(21)11-20-16(22)12-24-14-6-3-7-18-17(14)20/h3,6-7,13H,2,4-5,8-12H2,1H3
• InChIKey: VGCJFVHHIMPKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.198568
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41151622
• LogD (pH = 7.4): 0.41177404
• Log P: 0.41177732
• Molar Refractivity: 87.3251 cm^3
• Polarizability: 33.90622 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.52
• LOG S: -2.08
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5