N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 186961
• Molecular Formular: C28H39NO3
• Molecular Mass: 437.61416
• Monoisotopic Mass: 437.29299411
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C28H39NO3/c1-6-26(30)29(20-23-12-14-25(15-13-23)32-22(2)3)18-16-28(24-10-8-7-9-11-24)17-19-31-27(4,5)21-28/h7-15,22H,6,16-21H2,1-5H3
• InChIKey: DOVLLBJUFCRBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164242871
• PubChem CID: 2901343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.377188
• LogD (pH = 7.4): 5.377189
• Log P: 5.377189
• Molar Refractivity: 130.728 cm^3
• Polarizability: 51.25093 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds