3-[(1,1-dioxo-1λ6-thiolan-3-yl)amino]-N-(2-ethoxyphenyl)propanamide

• ChemBase ID: 558311
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S1(=O)(=O)CC(CC1)NCCC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H22N2O4S/c1-2-21-14-6-4-3-5-13(14)17-15(18)7-9-16-12-8-10-22(19,20)11-12/h3-6,12,16H,2,7-11H2,1H3,(H,17,18)
• InChIKey: OXNKUYVOXAIDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]-N-(2-ethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)amino]-N-(2-ethoxyphenyl)propanamide
• Synonyms: 3-[(1,1-dioxidotetrahydro-3-thienyl)amino]-N-(2-ethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.446315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6132307
• LogD (pH = 7.4): -0.88068515
• Log P: -0.06436022
• Molar Refractivity: 85.5175 cm^3
• Polarizability: 33.77959 Å^3
• Polar Surface Area: 84.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -2.74
• Polar Surface Area: 84.5 Å^2