2,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide

• ChemBase ID: 775110
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(nc(on1)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H19N5O2/c1-13-6-7-17-15(11-13)16(12-14(2)24-17)21(27)23-10-8-19-25-20(26-28-19)18-5-3-4-9-22-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)
• InChIKey: KGPNWCOQLZCEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.218246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2476733
• LogD (pH = 7.4): 3.2532675
• Log P: 3.2533393
• Molar Refractivity: 115.7244 cm^3
• Polarizability: 41.083748 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -4.28
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 5