N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase ID: 384713
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(noc1CC)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-2-20-25-19(26-28-20)9-12-23-21(27)16-13-18(14-7-10-22-11-8-14)24-17-6-4-3-5-15(16)17/h3-8,10-11,13H,2,9,12H2,1H3,(H,23,27)
• InChIKey: WAOMKGOALKBISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• Synonyms: N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9966853
• LogD (pH = 7.4): 3.0151477
• Log P: 3.0153892
• Molar Refractivity: 105.0681 cm^3
• Polarizability: 41.826508 Å^3
• Polar Surface Area: 93.8 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: 1.78
• LOG S: -3.44
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6