2-benzyl-4,5-dimethoxy-N-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1H-isoindole-1-carboxamide

• ChemBase ID: 185945
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: C1(=O)c2c(C(N1Cc1ccccc1)C(=O)Nc1ccc(cc1)OC)ccc(c2OC)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1c2ccc(c(c2C(=O)N1Cc1ccccc1)OC)OC
• InChI: InChI=1S/C25H24N2O5/c1-30-18-11-9-17(10-12-18)26-24(28)22-19-13-14-20(31-2)23(32-3)21(19)25(29)27(22)15-16-7-5-4-6-8-16/h4-14,22H,15H2,1-3H3,(H,26,28)
• InChIKey: AZHYFOVSCMGBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4,5-dimethoxy-N-(4-methoxyphenyl)-3-oxo-2,3-dihydro-1H-isoindole-1-carboxamide
• IUPAC Traditional name: 2-benzyl-4,5-dimethoxy-N-(4-methoxyphenyl)-3-oxo-1H-isoindole-1-carboxamide

Database IDs

• PubChem SID: 164241855
• PubChem CID: 3735423

CALCULATED PROPERTIES

• Acid pKa: 13.30348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3981664
• LogD (pH = 7.4): 3.398166
• Log P: 3.3981664
• Molar Refractivity: 121.5938 cm^3
• Polarizability: 45.89521 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds