N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 625711
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H18FN3O2/c1-11-14(12(2)24-22-11)6-4-10-20-18(23)16-9-8-13-5-3-7-15(19)17(13)21-16/h3,5,7-9H,4,6,10H2,1-2H3,(H,20,23)
• InChIKey: ABEFPFQKKFIFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8868947
• LogD (pH = 7.4): 2.8869483
• Log P: 2.886949
• Molar Refractivity: 88.9506 cm^3
• Polarizability: 34.074677 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.85
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5