3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

• ChemBase ID: 115970
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1oc(cc1C)CCCOc1c(cc(C#N)cc1C)C
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C)OCCCc1onc(c1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-7-14(10-17)8-12(2)16(11)19-6-4-5-15-9-13(3)18-20-15/h7-9H,4-6H2,1-3H3
• InChIKey: NTPDIYPZAUXUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
• IUPAC Traditional name: 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
• Synonyms: 3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]benzonitrile

Database IDs

• MDL Number: MFCD21091766
• PubChem SID: 162101426
• PubChem CID: 14981815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.416166
• LogD (pH = 7.4): 3.416225
• Log P: 3.4162257
• Molar Refractivity: 78.3588 cm^3
• Polarizability: 29.150808 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.273

Product Information

• Purity: 95%