3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 780507
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: C1(=O)NC(CC(=O)N2CCSCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCSCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C14H16N2O2S/c17-13(16-5-7-19-8-6-16)9-12-10-3-1-2-4-11(10)14(18)15-12/h1-4,12H,5-9H2,(H,15,18)
• InChIKey: HJGDCFAJZXPIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-oxo-2-thiomorpholin-4-ylethyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57512075
• LogD (pH = 7.4): 0.5751208
• Log P: 0.57512087
• Molar Refractivity: 76.0176 cm^3
• Polarizability: 28.87152 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.19
• LOG S: -2.69
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2