N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 191659
• Molecular Formular: C25H35NO3
• Molecular Mass: 397.5503
• Monoisotopic Mass: 397.26169399
• SMILES: N(C(=O)CC)(Cc1occc1)CCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H35NO3/c1-4-24(27)26(19-23-11-8-15-28-23)14-12-21(17-20-9-6-5-7-10-20)22-13-16-29-25(2,3)18-22/h5-11,15,21-22H,4,12-14,16-19H2,1-3H3
• InChIKey: LUVDFJKIHZPFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N-(furan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164247569
• PubChem CID: 3438739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6978326
• LogD (pH = 7.4): 4.697833
• Log P: 4.697833
• Molar Refractivity: 116.7638 cm^3
• Polarizability: 45.50586 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds