3-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 261440
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1(nnc(o1)CC)C1NCc2c(C1)cccc2
• Canonical SMILES: CCc1nnc(o1)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C13H15N3O/c1-2-12-15-16-13(17-12)11-7-9-5-3-4-6-10(9)8-14-11/h3-6,11,14H,2,7-8H2,1H3
• InChIKey: WGWLZUXULQNFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3-(5-ethyl-1,3,4-oxadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 2-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD17976968
• PubChem SID: 164317350
• PubChem CID: 50987851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5468716
• LogD (pH = 7.4): 1.3548702
• Log P: 1.3861194
• Molar Refractivity: 66.2937 cm^3
• Polarizability: 24.871475 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%