N-benzyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase ID: 688465
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: C1(=O)NC(CC(=O)N(Cc2nccs2)Cc2ccccc2)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1nccs1)Cc1ccccc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c25-20(12-18-16-8-4-5-9-17(16)21(26)23-18)24(14-19-22-10-11-27-19)13-15-6-2-1-3-7-15/h1-11,18H,12-14H2,(H,23,26)
• InChIKey: FQMXXIRBRYOZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• Synonyms: N-benzyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2384405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.394674
• LogD (pH = 7.4): 2.394865
• Log P: 2.3948677
• Molar Refractivity: 104.4181 cm^3
• Polarizability: 39.808662 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.75
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6