5-(2H-1,3-benzodioxol-5-yl)-3-[(4-phenyl-5-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 535250
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: n1c(noc1c1cc2c(OCO2)cc1)Cn1c(c(nc1)c1ccccc1)CCC
• Canonical SMILES: CCCc1n(cnc1c1ccccc1)Cc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O3/c1-2-6-17-21(15-7-4-3-5-8-15)23-13-26(17)12-20-24-22(29-25-20)16-9-10-18-19(11-16)28-14-27-18/h3-5,7-11,13H,2,6,12,14H2,1H3
• InChIKey: HWPWRQHEEOPDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-3-[(4-phenyl-5-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-3-[(4-phenyl-5-propylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(1,3-benzodioxol-5-yl)-3-[(4-phenyl-5-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2561774
• LogD (pH = 7.4): 4.8700767
• Log P: 4.8921394
• Molar Refractivity: 118.5563 cm^3
• Polarizability: 42.74047 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.99
• LOG S: -5.44
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 6