N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamide

• ChemBase ID: 197723
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NCCC(C1CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O4/c1-27(2)17-21(13-15-33-27)20(16-19-8-4-3-5-9-19)12-14-28-24(30)18-29-25(31)22-10-6-7-11-23(22)26(29)32/h3-11,20-21H,12-18H2,1-2H3,(H,28,30)
• InChIKey: FFFLGCIQNOKFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

Database IDs

• PubChem SID: 164253633
• PubChem CID: 3836735

CALCULATED PROPERTIES

• Acid pKa: 15.023907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6073298
• LogD (pH = 7.4): 3.6073298
• Log P: 3.6073298
• Molar Refractivity: 127.8891 cm^3
• Polarizability: 48.759308 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds