3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 779762
• Molecular Formular: C15H19F3N2O4S
• Molecular Mass: 380.3825696
• Monoisotopic Mass: 380.10176276
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc(C(F)(F)F)c(cc2)OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19F3N2O4S/c1-2-24-13-4-3-11(7-12(13)15(16,17)18)20-14(21)19-8-10-5-6-25(22,23)9-10/h3-4,7,10H,2,5-6,8-9H2,1H3,(H2,19,20,21)
• InChIKey: PJQFWDXGKDHJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-ethoxy-3-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0757041
• LogD (pH = 7.4): 1.075704
• Log P: 1.0757041
• Molar Refractivity: 87.6281 cm^3
• Polarizability: 32.83677 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.79
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6