3-(3,3-dimethyloxan-4-yl)-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-3-phenylpropanamide

• ChemBase ID: 194872
• Molecular Formular: C30H37NO3
• Molecular Mass: 459.61968
• Monoisotopic Mass: 459.27734405
• SMILES: C(C1C(COCC1)(C)C)(CC(=O)NCCC(c1occc1)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(CC(C1CCOCC1(C)C)c1ccccc1)NCCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C30H37NO3/c1-22-11-13-24(14-12-22)25(28-10-7-18-34-28)15-17-31-29(32)20-26(23-8-5-4-6-9-23)27-16-19-33-21-30(27,2)3/h4-14,18,25-27H,15-17,19-21H2,1-3H3,(H,31,32)
• InChIKey: DYVFNSJWOYKOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,3-dimethyloxan-4-yl)-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(3,3-dimethyloxan-4-yl)-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-3-phenylpropanamide

Database IDs

• PubChem SID: 164250782
• PubChem CID: 3632377

CALCULATED PROPERTIES

• Acid pKa: 15.767151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7855983
• LogD (pH = 7.4): 5.7856007
• Log P: 5.7856007
• Molar Refractivity: 136.924 cm^3
• Polarizability: 53.271584 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds