3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase ID: 792350
• Molecular Formular: C12H13F3N2O2S
• Molecular Mass: 306.3040296
• Monoisotopic Mass: 306.06498333
• SMILES: C(=O)(Nc1ccc(SC(F)(F)F)cc1)NC1CCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)(F)F)NC1COCC1
• InChI: InChI=1S/C12H13F3N2O2S/c13-12(14,15)20-10-3-1-8(2-4-10)16-11(18)17-9-5-6-19-7-9/h1-4,9H,5-7H2,(H2,16,17,18)
• InChIKey: XYFWIHDXCZKPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC Traditional name: 3-(oxolan-3-yl)-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• Synonyms: N-(tetrahydrofuran-3-yl)-N'-{4-[(trifluoromethyl)thio]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169009
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9710393
• LogD (pH = 7.4): 2.9710386
• Log P: 2.9710393
• Molar Refractivity: 71.09 cm^3
• Polarizability: 26.146894 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.13
• LOG S: -3.25
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4