N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxan-3-amine

• ChemBase ID: 243594
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1c(oc(n1)CNC1COCCC1)c1ccccc1
• Canonical SMILES: C1CCC(CO1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-2-5-11(6-3-1)14-17-16-13(19-14)9-15-12-7-4-8-18-10-12/h1-3,5-6,12,15H,4,7-10H2
• InChIKey: IYGKQGONCFFXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxan-3-amine
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxan-3-amine
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]oxan-3-amine

Database IDs

• MDL Number: MFCD19137280
• PubChem SID: 164299504
• PubChem CID: 55188591

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6218552
• LogD (pH = 7.4): 0.8348762
• Log P: 1.0295601
• Molar Refractivity: 82.9149 cm^3
• Polarizability: 28.25246 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.483

Product Information

• Purity: 95%