4-cyclobutaneamido-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylbenzamide

• ChemBase ID: 605545
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S1(=O)(=O)CC(N(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O4S/c1-2-20(16-10-11-25(23,24)12-16)18(22)14-6-8-15(9-7-14)19-17(21)13-4-3-5-13/h6-9,13,16H,2-5,10-12H2,1H3,(H,19,21)
• InChIKey: GIFCBPFDXYLYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylbenzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8702049
• LogD (pH = 7.4): 0.8702047
• Log P: 0.87020504
• Molar Refractivity: 97.0926 cm^3
• Polarizability: 37.374065 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.37
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5