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

• ChemBase ID: 496996
• Molecular Formular: C12H14N6O2
• Molecular Mass: 274.27856
• Monoisotopic Mass: 274.11782372
• SMILES: n1c(onc1CNC(Cn1ncnc1)C)c1occc1
• Canonical SMILES: CC(Cn1cncn1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C12H14N6O2/c1-9(6-18-8-13-7-15-18)14-5-11-16-12(20-17-11)10-3-2-4-19-10/h2-4,7-9,14H,5-6H2,1H3
• InChIKey: HNYCADAQSDDOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56678987
• LogD (pH = 7.4): 0.6025675
• Log P: 0.6870481
• Molar Refractivity: 93.5106 cm^3
• Polarizability: 26.997505 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.13
• LOG S: -1.61
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 6