N,N-dimethyl-5-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 513616
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(c2CN(C(=O)c3c4c([nH]c(=O)c3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O4/c1-22(2)19(26)17-13-10-23(8-7-15(13)27-21-17)18(25)12-9-16(24)20-14-6-4-3-5-11(12)14/h3-6,9H,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: CWLBJHDVPYMRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-(2-oxo-1H-quinoline-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23268811
• LogD (pH = 7.4): 0.23268805
• Log P: 0.2326885
• Molar Refractivity: 100.7459 cm^3
• Polarizability: 36.166943 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.65
• LOG S: -1.77
• Polar Surface Area: 99.51 Å^2
• Rotatable Bonds: 2