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

• ChemBase ID: 663567
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c(oc(n1)CNC(Cn1ncnc1)C)c1ccccc1
• Canonical SMILES: CC(Cn1cncn1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H16N6O/c1-11(8-20-10-15-9-17-20)16-7-13-18-19-14(21-13)12-5-3-2-4-6-12/h2-6,9-11,16H,7-8H2,1H3
• InChIKey: OKSYAMMXIOGPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-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): -0.8678398
• LogD (pH = 7.4): 0.4441992
• Log P: 0.57060736
• Molar Refractivity: 101.2455 cm^3
• Polarizability: 30.052973 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -1.61
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6