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

• ChemBase ID: 185419
• Molecular Formular: C27H37NO2
• Molecular Mass: 407.58818
• Monoisotopic Mass: 407.28242943
• SMILES: N(C(=O)CC)(Cc1ccccc1)CCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccccc1)CCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37NO2/c1-4-26(29)28(21-23-13-9-6-10-14-23)17-15-24(19-22-11-7-5-8-12-22)25-16-18-30-27(2,3)20-25/h5-14,24-25H,4,15-21H2,1-3H3
• InChIKey: ORVCDMJZVJGXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241329
• PubChem CID: 4640548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.637586
• LogD (pH = 7.4): 5.6375866
• Log P: 5.6375866
• Molar Refractivity: 124.3729 cm^3
• Polarizability: 48.6795 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds