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

• ChemBase ID: 317137
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H18N4O3S/c22-14(20-8-2-1-4-12(20)17-19-7-9-25-17)10-21-15(23)11-24-13-5-3-6-18-16(13)21/h3,5-7,9,12H,1-2,4,8,10-11H2
• InChIKey: UUNBZFPPBULZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.11987
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63218665
• LogD (pH = 7.4): 0.63260734
• Log P: 0.6326127
• Molar Refractivity: 90.8331 cm^3
• Polarizability: 35.09423 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: 1.01
• LOG S: -2.68
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3