4-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 666234
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H22N4O5/c23-15(11-22-16(24)12-27-14-4-1-5-19-17(14)22)21-6-2-3-13(21)18(25)20-7-9-26-10-8-20/h1,4-5,13H,2-3,6-12H2/t13-/m0/s1
• InChIKey: WDWAWXIKLDDWKI-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.099735
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.368757
• LogD (pH = 7.4): -1.3684993
• Log P: -1.368496
• Molar Refractivity: 93.8588 cm^3
• Polarizability: 36.307457 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.98
• LOG S: -2.4
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 3