5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase ID: 709217
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1nc(cn1CCc1nc(on1)C)CC(c1ccccc1)C
• Canonical SMILES: Cc1onc(n1)CCn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C16H19N5O/c1-12(14-6-4-3-5-7-14)10-15-11-21(20-18-15)9-8-16-17-13(2)22-19-16/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: XEMPEDFTHVCDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-methyl-3-{2-[4-(2-phenylpropyl)-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole
• Synonyms: 5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.963022
• LogD (pH = 7.4): 2.9630265
• Log P: 2.9630268
• Molar Refractivity: 95.6609 cm^3
• Polarizability: 31.226234 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.33
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 6