2-(1,2-benzoxazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methylacetamide

• ChemBase ID: 630387
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Cc2noc3c2cccc3)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C14H16N2O5S/c1-16(11-7-22(19,20)8-12(11)17)14(18)6-10-9-4-2-3-5-13(9)21-15-10/h2-5,11-12,17H,6-8H2,1H3/t11-,12-/m1/s1
• InChIKey: SURNUXNQVAUNIL-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methylacetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 77.6134 cm^3
• Polarizability: 32.061996 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.695758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8895339
• LogD (pH = 7.4): -0.88953406
• Log P: -0.8895338

供应商提供(Chembridge)

• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: -1.32
• LOG S: -1.75