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

• ChemBase ID: 188929
• Molecular Formular: C27H33NO3
• Molecular Mass: 419.55582
• Monoisotopic Mass: 419.24604392
• SMILES: N(C(=O)CC)(CCC(c1occc1)c1ccc(cc1)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C27H33NO3/c1-5-27(29)28(19-22-10-14-24(15-11-22)31-20(2)3)17-16-25(26-7-6-18-30-26)23-12-8-21(4)9-13-23/h6-15,18,20,25H,5,16-17,19H2,1-4H3
• InChIKey: HWMUEILJSOTNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244839
• PubChem CID: 3589095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.832024
• LogD (pH = 7.4): 5.832025
• Log P: 5.832025
• Molar Refractivity: 125.2507 cm^3
• Polarizability: 48.4527 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds