2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]-N-(2-methylpropyl)acetamide

• ChemBase ID: 213398
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(CNC(=O)CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H33NO2/c1-15(2)14-22-20(23)13-21(18-8-6-17(5)7-9-18)10-11-24-19(12-21)16(3)4/h6-9,15-16,19H,10-14H2,1-5H3,(H,22,23)
• InChIKey: QIAVYIRNOGKASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164269308
• PubChem CID: 4967207

CALCULATED PROPERTIES

• Acid pKa: 16.242746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.298634
• LogD (pH = 7.4): 4.2986407
• Log P: 4.2986407
• Molar Refractivity: 99.4583 cm^3
• Polarizability: 39.05652 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds