3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase ID: 707845
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nc(on1)CCC(=O)NC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H18N6O2/c1-10-5-3-4-6-12(10)16-20-14(24-22-16)8-7-13(23)19-11(2)15-17-9-18-21-15/h3-6,9,11H,7-8H2,1-2H3,(H,19,23)(H,17,18,21)
• InChIKey: CPJWWGBMJNGBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0926824
• LogD (pH = 7.4): 2.0346332
• Log P: 2.0935383
• Molar Refractivity: 100.4743 cm^3
• Polarizability: 33.44297 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.35
• LOG S: -1.87
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 6