N-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide

• ChemBase ID: 194982
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccc(cc1)OC(C)C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H35NO3/c1-18(2)30-23-12-10-21(11-13-23)24(20-8-6-19(3)7-9-20)16-25(28)27-22-14-15-29-26(4,5)17-22/h6-13,18,22,24H,14-17H2,1-5H3,(H,27,28)
• InChIKey: FMJXDKAJJFRTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propanamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanamide

Database IDs

• PubChem SID: 164250892
• PubChem CID: 3715184

CALCULATED PROPERTIES

• Acid pKa: 15.590149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.680589
• LogD (pH = 7.4): 4.68059
• Log P: 4.68059
• Molar Refractivity: 121.5334 cm^3
• Polarizability: 47.483517 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds