N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase ID: 818444
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)Nc2ccc(N3C(=O)CCC3C)cc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C20H21N3O2/c1-14-6-11-19(24)23(14)18-9-7-17(8-10-18)21-20(25)22-12-15-4-2-3-5-16(15)13-22/h2-5,7-10,14H,6,11-13H2,1H3,(H,21,25)
• InChIKey: ZAVSKPOGPNWWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1,3-dihydroisoindole-2-carboxamide
• Synonyms: N-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5458176
• LogD (pH = 7.4): 2.5458174
• Log P: 2.5458176
• Molar Refractivity: 97.8513 cm^3
• Polarizability: 36.714504 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -3.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2