N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 320994
• Molecular Formular: C27H23FN4O3
• Molecular Mass: 470.4949232
• Monoisotopic Mass: 470.17541884
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N(C)C)Cc2occc2)cc(no1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1onc(c1)c1ccccc1)Cc1ccco1)N(C)C
• InChI: InChI=1S/C27H23FN4O3/c1-31(2)26-20(13-19-10-11-21(28)14-23(19)29-26)16-32(17-22-9-6-12-34-22)27(33)25-15-24(30-35-25)18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3
• InChIKey: FLBVQNGNRIVQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-phenyl-1,2-oxazole-5-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-phenyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 5.100911
• Molar Refractivity: 131.5094 cm^3
• Polarizability: 50.91209 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9802923
• LogD (pH = 7.4): 5.0991564

供应商提供(Chembridge)

• Log P: 4.9
• LOG S: -6.56
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0