N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-phenoxypropanamide

• ChemBase ID: 552126
• Molecular Formular: C14H19NO5S
• Molecular Mass: 313.36936
• Monoisotopic Mass: 313.09839371
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)CCOc1ccccc1
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C14H19NO5S/c1-19-13-10-21(17,18)9-12(13)15-14(16)7-8-20-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,15,16)/t12-,13-/m1/s1
• InChIKey: NSSLIWRAJHQMLT-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-phenoxypropanamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.31978053
• LogD (pH = 7.4): -0.31978115
• Log P: -0.31978053
• Molar Refractivity: 76.0098 cm^3
• Polarizability: 31.156996 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.31
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6