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

• ChemBase ID: 794471
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C16H16N4O3S/c21-13(19-7-2-3-11(19)16-18-6-8-24-16)9-20-14(22)10-23-12-4-1-5-17-15(12)20/h1,4-6,8,11H,2-3,7,9-10H2
• InChIKey: BEECNICKRNBYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.11985
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.18761797
• LogD (pH = 7.4): 0.18803868
• Log P: 0.18804404
• Molar Refractivity: 86.2321 cm^3
• Polarizability: 33.266796 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -2.09
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3