1-(5-acetyl-2-ethoxyphenyl)-3-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethylurea

• ChemBase ID: 671455
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(C(=O)C)ccc2OCC)CC)CC1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N(C1CCS(=O)(=O)C1)CC)C(=O)C
• InChI: InChI=1S/C17H24N2O5S/c1-4-19(14-8-9-25(22,23)11-14)17(21)18-15-10-13(12(3)20)6-7-16(15)24-5-2/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,18,21)
• InChIKey: ZKUMMGLWCUKXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-2-ethoxyphenyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethylurea
• IUPAC Traditional name: 1-(5-acetyl-2-ethoxyphenyl)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethylurea
• Synonyms: N'-(5-acetyl-2-ethoxyphenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2184383
• LogD (pH = 7.4): 0.21841805
• Log P: 0.21843855
• Molar Refractivity: 96.3053 cm^3
• Polarizability: 37.159813 Å^3
• Polar Surface Area: 92.78 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: 0.95
• LOG S: -2.7
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6