N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2-(pyridin-4-yl)acetamide

• ChemBase ID: 357252
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2ccncc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H18N2O3S/c1-2-15(12-5-8-19(17,18)10-12)13(16)9-11-3-6-14-7-4-11/h3-4,6-7,12H,2,5,8-10H2,1H3
• InChIKey: OPIWDGUSYYLPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(pyridin-4-yl)acetamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2-(pyridin-4-yl)acetamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2-pyridin-4-ylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9427009
• LogD (pH = 7.4): -0.83106136
• Log P: -0.82937723
• Molar Refractivity: 72.1239 cm^3
• Polarizability: 28.848455 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.11
• LOG S: -0.32
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 4