{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 833265
• Molecular Formular: C15H16N6O3
• Molecular Mass: 328.32594
• Monoisotopic Mass: 328.1283884
• SMILES: n1c(onc1CNC(Cn1ncnc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cn1cncn1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N6O3/c1-10(6-21-8-16-7-18-21)17-5-14-19-15(24-20-14)11-2-3-12-13(4-11)23-9-22-12/h2-4,7-8,10,17H,5-6,9H2,1H3
• InChIKey: QDWKCUHCPGUELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.054057565
• LogD (pH = 7.4): 1.2320405
• Log P: 1.3185507
• Molar Refractivity: 106.8866 cm^3
• Polarizability: 32.57342 Å^3
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.74
• LOG S: -1.22
• Polar Surface Area: 100.12 Å^2
• Rotatable Bonds: 6