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

• ChemBase ID: 866120
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nonc1C)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c1-12-5-3-4-6-15(12)18(14-7-9-19-10-8-14)20-17(23)11-16-13(2)21-24-22-16/h3-10,18H,11H2,1-2H3,(H,20,23)
• InChIKey: OQLVYRQPTZVDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8319734
• LogD (pH = 7.4): 1.9366896
• Log P: 1.9382555
• Molar Refractivity: 90.4543 cm^3
• Polarizability: 33.988407 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: 1.09
• LOG S: -1.18
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5