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

• ChemBase ID: 212609
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: C1(CC(=O)NCC(C)C)(c2ccc(cc2)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CC(=O)NCC(C)C
• InChI: InChI=1S/C20H31NO3/c1-15(2)13-21-18(22)12-20(10-11-24-19(3,4)14-20)16-6-8-17(23-5)9-7-16/h6-9,15H,10-14H2,1-5H3,(H,21,22)
• InChIKey: WSFQJVOLRIIJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268519
• PubChem CID: 4965367

CALCULATED PROPERTIES

• Acid pKa: 15.929175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0206227
• LogD (pH = 7.4): 3.0206296
• Log P: 3.0206296
• Molar Refractivity: 96.5229 cm^3
• Polarizability: 37.954857 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