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

• ChemBase ID: 544289
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(NCCc1ccccn1)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-19(22-13-11-17-8-3-5-12-21-17)10-4-6-14-23-15-16-7-1-2-9-18(16)20(23)25/h1-3,5,7-9,12H,4,6,10-11,13-15H2,(H,22,24)
• InChIKey: SWSCGSRASGNUBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[2-(pyridin-2-yl)ethyl]pentanamide
• IUPAC Traditional name: 5-(1-oxo-3H-isoindol-2-yl)-N-[2-(pyridin-2-yl)ethyl]pentanamide
• Synonyms: 5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-pyridin-2-ylethyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6687129
• LogD (pH = 7.4): 1.7121254
• Log P: 1.7127103
• Molar Refractivity: 96.9762 cm^3
• Polarizability: 37.06087 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -1.05
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8