4-(3-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}propoxy)benzamide

• ChemBase ID: 728521
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: N1(c2c(OCC1=O)cccn2)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1COc2c(N1CCCOc1ccc(cc1)C(=O)N)nccc2
• InChI: InChI=1S/C17H17N3O4/c18-16(22)12-4-6-13(7-5-12)23-10-2-9-20-15(21)11-24-14-3-1-8-19-17(14)20/h1,3-8H,2,9-11H2,(H2,18,22)
• InChIKey: BQRCJBIXTAFIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}propoxy)benzamide
• IUPAC Traditional name: 4-(3-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}propoxy)benzamide
• Synonyms: 4-[3-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)propoxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.61918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5498027
• LogD (pH = 7.4): 0.5501108
• Log P: 0.55011475
• Molar Refractivity: 86.5936 cm^3
• Polarizability: 32.936005 Å^3
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.06
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6