2,8-dimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 866251
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1c(onc1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C)c1ccccc1
• Canonical SMILES: Cc1cc(C(=O)NCCc2noc(n2)c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H20N4O2/c1-14-7-6-10-17-18(13-15(2)24-20(14)17)21(27)23-12-11-19-25-22(28-26-19)16-8-4-3-5-9-16/h3-10,13H,11-12H2,1-2H3,(H,23,27)
• InChIKey: SPVIKFHFPUHRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0957217
• LogD (pH = 7.4): 4.0999393
• Log P: 4.099993
• Molar Refractivity: 118.1275 cm^3
• Polarizability: 41.981956 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.27
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5