2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 186979
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: C1(CC(=O)Nc2ccc(cc2)OC)(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H29NO3/c1-22(2)17-23(13-14-27-22,15-18-7-5-4-6-8-18)16-21(25)24-19-9-11-20(26-3)12-10-19/h4-12H,13-17H2,1-3H3,(H,24,25)
• InChIKey: BTCKQCDLGKYRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-(4-benzyl-2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164242889
• PubChem CID: 2900431

CALCULATED PROPERTIES

• Acid pKa: 14.758843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.238464
• LogD (pH = 7.4): 4.2384634
• Log P: 4.238464
• Molar Refractivity: 108.9381 cm^3
• Polarizability: 42.02076 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds