2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase ID: 634152
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(noc1CNC(=O)c1c(OCC(=C)C)cccc1)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)9-16-20-17(24-21-16)10-19-18(22)14-7-5-6-8-15(14)23-11-13(3)4/h5-8,12H,3,9-11H2,1-2,4H3,(H,19,22)
• InChIKey: RSRGYSVAHFRWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC Traditional name: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• Synonyms: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.21
• LOG S: -4.34
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 92.8976 cm^3
• Polarizability: 34.80663 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.670124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3577137
• LogD (pH = 7.4): 3.3577135
• Log P: 3.3577137