4-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 830841
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(CC1)COCCC
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H23N3O4/c1-2-8-23-11-13-5-7-19(9-13)15(21)10-20-16(22)12-24-14-4-3-6-18-17(14)20/h3-4,6,13H,2,5,7-12H2,1H3
• InChIKey: ZBLFCMJBTVRTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.220572
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.011702112
• LogD (pH = 7.4): 0.011959906
• Log P: 0.011963194
• Molar Refractivity: 87.6641 cm^3
• Polarizability: 33.90622 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -3.21
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6