5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 721177
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c12c(noc2CCN(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)C1)C(=O)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCc2c(C1)c(no2)C(=O)N
• InChI: InChI=1S/C20H20N4O3/c1-10-6-11(2)17-13(7-10)14(8-12(3)22-17)20(26)24-5-4-16-15(9-24)18(19(21)25)23-27-16/h6-8H,4-5,9H2,1-3H3,(H2,21,25)
• InChIKey: NLZRMIVFFIDKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,6,8-trimethylquinoline-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6388255
• LogD (pH = 7.4): 1.6437594
• Log P: 1.6438031
• Molar Refractivity: 101.5835 cm^3
• Polarizability: 38.288925 Å^3
• Polar Surface Area: 102.32 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: 0.18
• LOG S: -3.32
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 2