7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide

• ChemBase ID: 660927
• Molecular Formular: C17H17FN4O3
• Molecular Mass: 344.3402832
• Monoisotopic Mass: 344.12846864
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C17H17FN4O3/c1-10-7-13(12-4-3-11(18)8-14(12)20-10)17(23)19-6-5-16-21-15(9-24-2)22-25-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: JPOZXCQCZWQQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methylquinoline-4-carboxamide
• Synonyms: 7-fluoro-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.042589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.67298
• LogD (pH = 7.4): 1.6742318
• Log P: 1.6742477
• Molar Refractivity: 89.0952 cm^3
• Polarizability: 34.017017 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -2.82
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6