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

• ChemBase ID: 351442
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NCc1nccs1
• Canonical SMILES: O=C(CCN1Cc2c(C1=O)cccc2)NCc1nccs1
• InChI: InChI=1S/C15H15N3O2S/c19-13(17-9-14-16-6-8-21-14)5-7-18-10-11-3-1-2-4-12(11)15(18)20/h1-4,6,8H,5,7,9-10H2,(H,17,19)
• InChIKey: HWDFSMMMLAZXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.087203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61043125
• LogD (pH = 7.4): 0.61062413
• Log P: 0.6106274
• Molar Refractivity: 80.1353 cm^3
• Polarizability: 30.254498 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -3.15
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5