N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-4-methylpentanamide

• ChemBase ID: 197608
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: c1(C(CC(=O)NCCC(C2CC(OCC2)(C)C)c2ccccc2)C(C)C)occc1
• Canonical SMILES: O=C(CC(c1ccco1)C(C)C)NCCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H37NO3/c1-19(2)23(24-11-8-15-29-24)17-25(28)27-14-12-22(20-9-6-5-7-10-20)21-13-16-30-26(3,4)18-21/h5-11,15,19,21-23H,12-14,16-18H2,1-4H3,(H,27,28)
• InChIKey: ABWOYWSDRKZXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-4-methylpentanamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-3-(furan-2-yl)-4-methylpentanamide

Database IDs

• PubChem SID: 164253518
• PubChem CID: 3748730

CALCULATED PROPERTIES

• Acid pKa: 15.791899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.824139
• LogD (pH = 7.4): 4.824141
• Log P: 4.824141
• Molar Refractivity: 121.1247 cm^3
• Polarizability: 47.426888 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds