N-[3-(furan-2-yl)-4-phenylbutyl]-2,2-dimethyloxane-4-carboxamide

• ChemBase ID: 197334
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: c1(occc1)C(Cc1ccccc1)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C22H29NO3/c1-22(2)16-19(11-14-26-22)21(24)23-12-10-18(20-9-6-13-25-20)15-17-7-4-3-5-8-17/h3-9,13,18-19H,10-12,14-16H2,1-2H3,(H,23,24)
• InChIKey: DPJASJFVYICKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-4-phenylbutyl]-2,2-dimethyloxane-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)-4-phenylbutyl]-2,2-dimethyloxane-4-carboxamide

Database IDs

• PubChem SID: 164253244
• PubChem CID: 3353492

CALCULATED PROPERTIES

• Acid pKa: 15.616971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6169279
• LogD (pH = 7.4): 3.6169329
• Log P: 3.6169329
• Molar Refractivity: 102.8514 cm^3
• Polarizability: 39.978184 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds