N-(4-{1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase ID: 641911
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S1(=O)(=O)CC(Cn2c(ncc2)c2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S/c1-12(20)18-15-4-2-14(3-5-15)16-17-7-8-19(16)10-13-6-9-23(21,22)11-13/h2-5,7-8,13H,6,9-11H2,1H3,(H,18,20)
• InChIKey: PIZCEMFFRRRCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]imidazol-2-yl}phenyl)acetamide
• Synonyms: N-(4-{1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-imidazol-2-yl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36785617
• LogD (pH = 7.4): 0.21617949
• Log P: 0.23856464
• Molar Refractivity: 99.8223 cm^3
• Polarizability: 34.948364 Å^3
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -2.8
• Polar Surface Area: 81.06 Å^2
• Rotatable Bonds: 4