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

• ChemBase ID: 191480
• Molecular Formular: C25H33NO3
• Molecular Mass: 395.53442
• Monoisotopic Mass: 395.24604392
• SMILES: C(=O)(NC1CC(OCC1)(C)C)CC(c1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(c1ccccc1)CC(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C25H33NO3/c1-18(2)29-22-12-10-20(11-13-22)23(19-8-6-5-7-9-19)16-24(27)26-21-14-15-28-25(3,4)17-21/h5-13,18,21,23H,14-17H2,1-4H3,(H,26,27)
• InChIKey: TYLTWIVYGAQIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247390
• PubChem CID: 2945585

CALCULATED PROPERTIES

• Acid pKa: 15.535026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1671677
• LogD (pH = 7.4): 4.1671686
• Log P: 4.1671686
• Molar Refractivity: 116.4922 cm^3
• Polarizability: 45.71786 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