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

• ChemBase ID: 685238
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c21-15(18-9-10-23-16-7-3-4-8-19-16)11-14-12-5-1-2-6-13(12)17(22)20-14/h1-8,14H,9-11H2,(H,18,21)(H,20,22)
• InChIKey: UUQCKFHYWCJDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.5337526
• LogD (pH = 7.4): 1.5372785
• Log P: 1.5373237
• Molar Refractivity: 90.9685 cm^3
• Polarizability: 34.60371 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.195041
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.57
• LOG S: -2.07
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3