N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 465078
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H21FN4O3/c1-4-24(10-16-22-18(27-23-16)7-11(2)3)19(26)14-9-17(25)21-15-6-5-12(20)8-13(14)15/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,25)
• InChIKey: PDFUHMTVROPJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-6-fluoro-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-ethyl-6-fluoro-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0798988
• LogD (pH = 7.4): 3.0798988
• Log P: 3.0798993
• Molar Refractivity: 100.8156 cm^3
• Polarizability: 36.460857 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.42
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6