N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-3-(furan-2-yl)-4-methylpentanamide

• ChemBase ID: 195947
• Molecular Formular: C22H37NO3
• Molecular Mass: 363.53408
• Monoisotopic Mass: 363.27734405
• SMILES: c1(C(CC(=O)NCCC2(CC(OCC2)(C)C)C(C)C)C(C)C)occc1
• Canonical SMILES: O=C(CC(c1ccco1)C(C)C)NCCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C22H37NO3/c1-16(2)18(19-8-7-12-25-19)14-20(24)23-11-9-22(17(3)4)10-13-26-21(5,6)15-22/h7-8,12,16-18H,9-11,13-15H2,1-6H3,(H,23,24)
• InChIKey: NHZYBKGTVOGHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}-3-(furan-2-yl)-4-methylpentanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]-4-methylpentanamide

Database IDs

• PubChem SID: 164251857
• PubChem CID: 4587354

CALCULATED PROPERTIES

• Acid pKa: 15.835117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9903824
• LogD (pH = 7.4): 3.9903843
• Log P: 3.9903843
• Molar Refractivity: 105.5048 cm^3
• Polarizability: 41.50932 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds