2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide

• ChemBase ID: 185658
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C1(CC(=O)N)(c2ccc(cc2)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CC(=O)N
• InChI: InChI=1S/C16H23NO3/c1-15(2)11-16(8-9-20-15,10-14(17)18)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3,(H2,17,18)
• InChIKey: JWWYATBVGIDPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide

Database IDs

• PubChem SID: 164241568
• PubChem CID: 2870956

CALCULATED PROPERTIES

• Acid pKa: 16.329325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5526496
• LogD (pH = 7.4): 1.5526505
• Log P: 1.5526505
• Molar Refractivity: 77.882 cm^3
• Polarizability: 30.588745 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds