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

• ChemBase ID: 215223
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(occc1)C(c1ccccc1)CCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H27NO3/c1-21(2)15-17(11-14-25-21)20(23)22-12-10-18(19-9-6-13-24-19)16-7-4-3-5-8-16/h3-9,13,17-18H,10-12,14-15H2,1-2H3,(H,22,23)
• InChIKey: ARBAYEJQTAMILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271133
• PubChem CID: 2947017

CALCULATED PROPERTIES

• Acid pKa: 15.527848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1723592
• LogD (pH = 7.4): 3.1723642
• Log P: 3.1723642
• Molar Refractivity: 98.2504 cm^3
• Polarizability: 38.210526 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds