3-(furan-2-yl)-4-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}pentanamide

• ChemBase ID: 196774
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(C(CC(=O)NCc2ccc(OC(C)C)cc2)C(C)C)occc1
• Canonical SMILES: O=C(CC(c1ccco1)C(C)C)NCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C20H27NO3/c1-14(2)18(19-6-5-11-23-19)12-20(22)21-13-16-7-9-17(10-8-16)24-15(3)4/h5-11,14-15,18H,12-13H2,1-4H3,(H,21,22)
• InChIKey: OZSKKVJNZIVVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-methyl-N-{[4-(propan-2-yloxy)phenyl]methyl}pentanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[(4-isopropoxyphenyl)methyl]-4-methylpentanamide

Database IDs

• PubChem SID: 164252684
• PubChem CID: 3722976

CALCULATED PROPERTIES

• Acid pKa: 15.311157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8133802
• LogD (pH = 7.4): 3.8133807
• Log P: 3.8133807
• Molar Refractivity: 95.0948 cm^3
• Polarizability: 37.08014 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