N-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 241098
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1c(coc1C)c1ccc(NC2CN3CCC2CC3)cc1
• Canonical SMILES: Cc1occ(n1)c1ccc(cc1)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H21N3O/c1-12-18-17(11-21-12)13-2-4-15(5-3-13)19-16-10-20-8-6-14(16)7-9-20/h2-5,11,14,16,19H,6-10H2,1H3
• InChIKey: XOZYTEGBRYIMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

Database IDs

• MDL Number: MFCD13773957
• PubChem SID: 164297008
• PubChem CID: 43704919

CALCULATED PROPERTIES

• Acid pKa: 19.787804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0576763
• LogD (pH = 7.4): 0.665925
• Log P: 1.9197048
• Molar Refractivity: 84.1364 cm^3
• Polarizability: 33.13938 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%