3-(2,2-dimethyloxan-4-yl)-3-phenylpropanamide

• ChemBase ID: 191728
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)CC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H23NO2/c1-16(2)11-13(8-9-19-16)14(10-15(17)18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H2,17,18)
• InChIKey: WTXVBWDUFXDUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanamide

Database IDs

• PubChem SID: 164247638
• PubChem CID: 3723183

CALCULATED PROPERTIES

• Acid pKa: 16.650671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.141862
• LogD (pH = 7.4): 2.1418624
• Log P: 2.1418624
• Molar Refractivity: 76.0933 cm^3
• Polarizability: 29.915169 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds