2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase ID: 538996
• Molecular Formular: C20H17N3O2S
• Molecular Mass: 363.43288
• Monoisotopic Mass: 363.1041478
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H17N3O2S/c24-18(10-17-15-8-4-5-9-16(15)19(25)23-17)21-11-14-12-22-20(26-14)13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,21,24)(H,23,25)
• InChIKey: GBSCSYBPCBXKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• Synonyms: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5305333
• LogD (pH = 7.4): 2.5307586
• Log P: 2.5307617
• Molar Refractivity: 110.4675 cm^3
• Polarizability: 38.645294 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5