2-(3,5-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

• ChemBase ID: 194075
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C1(=NC(CO1)(C)C)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C1=NC(CO1)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2)8-17-12(14-13)9-5-10(15-3)7-11(6-9)16-4/h5-7H,8H2,1-4H3
• InChIKey: XTXONUCONQWJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole

Database IDs

• PubChem SID: 164249985
• PubChem CID: 712670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.189014
• LogD (pH = 7.4): 2.190262
• Log P: 2.1902778
• Molar Refractivity: 65.3204 cm^3
• Polarizability: 25.246727 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds