(2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase ID: 227355
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NCC1(c2ccc(cc2)OC)CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C24H28N2O4/c1-17(26-15-18-5-3-4-6-21(18)23(26)28)22(27)25-16-24(11-13-30-14-12-24)19-7-9-20(29-2)10-8-19/h3-10,17H,11-16H2,1-2H3,(H,25,27)/t17-/m0/s1
• InChIKey: ZRAOHOWNJLECBG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC Traditional name: (2S)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(1-oxo-3H-isoindol-2-yl)propanamide

Database IDs

• PubChem SID: 164283265
• PubChem CID: 71754485

CALCULATED PROPERTIES

• Acid pKa: 14.898081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2618668
• LogD (pH = 7.4): 2.261867
• Log P: 2.261867
• Molar Refractivity: 115.0316 cm^3
• Polarizability: 44.127785 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds