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

• ChemBase ID: 437154
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: n1c(noc1c1cc2c(OCO2)cc1)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nnn(c1)Cc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N5O4/c1-2-13-14(24-9-23-13)5-10(1)16-17-15(19-25-16)7-21-6-12(18-20-21)11-3-4-22-8-11/h1-2,5-6,11H,3-4,7-9H2
• InChIKey: ONSFXLHMQLWZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7983496
• Log P: 1.7983497
• Molar Refractivity: 107.5135 cm^3
• Polarizability: 32.8263 Å^3
• Polar Surface Area: 97.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.7983465

供应商提供(Chembridge)

• Log P: 0.61
• LOG S: -2.21
• Polar Surface Area: 97.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 8
• H Donor: 0