N-benzyl-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 187313
• Molecular Formular: C28H33NO4
• Molecular Mass: 447.56592
• Monoisotopic Mass: 447.24095854
• SMILES: C(=O)(N(Cc1ccccc1)CCC1(c2c(OC)cccc2)CC(OCC1)(C)C)c1occc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CCN(C(=O)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C28H33NO4/c1-27(2)21-28(16-19-33-27,23-12-7-8-13-24(23)31-3)15-17-29(20-22-10-5-4-6-11-22)26(30)25-14-9-18-32-25/h4-14,18H,15-17,19-21H2,1-3H3
• InChIKey: FNODXOBVXMXNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-benzyl-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164243223
• PubChem CID: 3744107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8176913
• LogD (pH = 7.4): 4.8176913
• Log P: 4.8176913
• Molar Refractivity: 129.9951 cm^3
• Polarizability: 50.113277 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds