N-(furan-2-ylmethyl)-4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanamide

• ChemBase ID: 194498
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: C(CC(=O)NCc1occc1)(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: O=C(CC(c1ccc(cc1)OC(C)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C20H27NO3/c1-14(2)19(12-20(22)21-13-18-6-5-11-23-18)16-7-9-17(10-8-16)24-15(3)4/h5-11,14-15,19H,12-13H2,1-4H3,(H,21,22)
• InChIKey: KFVAQFSKBCHDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250408
• PubChem CID: 3826403

CALCULATED PROPERTIES

• Acid pKa: 13.70721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.891334
• LogD (pH = 7.4): 3.8913343
• Log P: 3.8913345
• Molar Refractivity: 95.0178 cm^3
• Polarizability: 37.08052 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