N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 350379
• Molecular Formular: C23H20FN3O2
• Molecular Mass: 389.4222032
• Monoisotopic Mass: 389.15395512
• SMILES: c12c(c(C(=O)NCc3cc(no3)c3cc(F)ccc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C23H20FN3O2/c1-13-7-8-19-20(9-14(2)26-22(19)15(13)3)23(28)25-12-18-11-21(27-29-18)16-5-4-6-17(24)10-16/h4-11H,12H2,1-3H3,(H,25,28)
• InChIKey: YDJHCCWHHJYYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-{[3-(3-fluorophenyl)-5-isoxazolyl]methyl}-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5383124
• LogD (pH = 7.4): 4.548101
• Log P: 4.548227
• Molar Refractivity: 109.541 cm^3
• Polarizability: 43.089725 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.38
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 4