2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

• ChemBase ID: 683534
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(nonc1C)CC(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H16N4O2/c1-10-5-6-14-12(4-3-7-17-14)13(10)9-18-16(21)8-15-11(2)19-22-20-15/h3-7H,8-9H2,1-2H3,(H,18,21)
• InChIKey: VASKAQCQZVPUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide
• Synonyms: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(6-methylquinolin-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5016688
• LogD (pH = 7.4): 1.5289818
• Log P: 1.5293425
• Molar Refractivity: 82.2497 cm^3
• Polarizability: 31.899817 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -1.93
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4