4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 734897
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1C(=O)CN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C17H23N3O4/c1-12(2)8-13-10-23-7-6-19(13)15(21)9-20-16(22)11-24-14-4-3-5-18-17(14)20/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: SJLVYAHYHQDXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[3-(2-methylpropyl)morpholin-4-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-(3-isobutylmorpholin-4-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144876
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5657816
• LogD (pH = 7.4): 0.5660394
• Log P: 0.56604266
• Molar Refractivity: 86.9647 cm^3
• Polarizability: 33.90622 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -2.68
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4