N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 760923
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CCCCN1Cc2c(C1=O)cccc2)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-18-10-11-20(28-2)17(13-18)14-23-21(25)9-5-6-12-24-15-16-7-3-4-8-19(16)22(24)26/h3-4,7-8,10-11,13H,5-6,9,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: GIBDBQIAGGNMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• Synonyms: N-(2,5-dimethoxybenzyl)-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2965553
• LogD (pH = 7.4): 2.2965555
• Log P: 2.2965555
• Molar Refractivity: 107.8823 cm^3
• Polarizability: 41.156097 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.91
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9