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

• ChemBase ID: 443322
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H19N3O4S/c23-16(11-22-17(24)12-26-14-5-1-7-20-19(14)22)21-8-2-4-13(10-21)18(25)15-6-3-9-27-15/h1,3,5-7,9,13H,2,4,8,10-12H2
• InChIKey: SRTDQDQHGGIDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207305
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0097353
• LogD (pH = 7.4): 1.0099932
• Log P: 1.0099964
• Molar Refractivity: 98.7327 cm^3
• Polarizability: 37.879795 Å^3
• Polar Surface Area: 79.81 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: 0.9
• LOG S: -2.78
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 4