3-(furan-2-yl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]-4-phenylbutanamide

• ChemBase ID: 196665
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: c1(C(CC(=O)NCCC(c2ccc(cc2)OC)C(C)C)Cc2ccccc2)occc1
• Canonical SMILES: COc1ccc(cc1)C(C(C)C)CCNC(=O)CC(c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-20(2)25(22-11-13-24(30-3)14-12-22)15-16-28-27(29)19-23(26-10-7-17-31-26)18-21-8-5-4-6-9-21/h4-14,17,20,23,25H,15-16,18-19H2,1-3H3,(H,28,29)
• InChIKey: MIXSEIOQJWDTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]-4-phenylbutanamide
• IUPAC Traditional name: 3-(furan-2-yl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]-4-phenylbutanamide

Database IDs

• PubChem SID: 164252575
• PubChem CID: 3772724

CALCULATED PROPERTIES

• Acid pKa: 15.630332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.638619
• LogD (pH = 7.4): 5.6386194
• Log P: 5.6386194
• Molar Refractivity: 124.528 cm^3
• Polarizability: 48.535477 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds