N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase ID: 485806
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1nc([nH]c1C)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H21N3O3S/c1-3-20(14-9-10-24(22,23)11-14)17(21)15-12(2)18-16(19-15)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,18,19)
• InChIKey: LTMXXGQPGQCHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.89984167
• Molar Refractivity: 103.0635 cm^3
• Polarizability: 36.519115 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.564082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8936598
• LogD (pH = 7.4): 0.8995022

供应商提供(Chembridge)

• Log P: 0.92
• LOG S: -2.52
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1