1-(4-ethoxy-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea

• ChemBase ID: 542467
• Molecular Formular: C13H19FN2O2S
• Molecular Mass: 286.3655632
• Monoisotopic Mass: 286.11512708
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C13H19FN2O2S/c1-3-18-10-5-6-12(11(14)9-10)16-13(17)15-7-4-8-19-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,17)
• InChIKey: FRATXMIAYSPXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-[3-(methylsulfanyl)propyl]urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-[3-(methylthio)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748928
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4511614
• LogD (pH = 7.4): 2.4511433
• Log P: 2.4511616
• Molar Refractivity: 77.7599 cm^3
• Polarizability: 28.983006 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.42
• LOG S: -3.35
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7