6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 360841
• Molecular Formular: C16H11FN4O2
• Molecular Mass: 310.2825432
• Monoisotopic Mass: 310.08660383
• SMILES: n1c(C2c3c(NC(=O)C2)ccc(c3)F)onc1c1ccncc1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1onc(n1)c1ccncc1)F
• InChI: InChI=1S/C16H11FN4O2/c17-10-1-2-13-11(7-10)12(8-14(22)19-13)16-20-15(21-23-16)9-3-5-18-6-4-9/h1-7,12H,8H2,(H,19,22)
• InChIKey: VZPDBBRLGXRXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2805789
• LogD (pH = 7.4): 2.2811244
• Log P: 2.2811315
• Molar Refractivity: 92.3675 cm^3
• Polarizability: 30.118484 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -3.27
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2