1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 578561
• Molecular Formular: C15H14F2N4O5
• Molecular Mass: 368.2922664
• Monoisotopic Mass: 368.09322601
• SMILES: n1c(onc1CNC(=O)Nc1c2OC(Oc2ccc1)(F)F)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc2c1OC(O2)(F)F)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H14F2N4O5/c16-15(17)24-9-4-1-3-8(12(9)25-15)19-14(22)18-7-11-20-13(26-21-11)10-5-2-6-23-10/h1,3-4,10H,2,5-7H2,(H2,18,19,22)
• InChIKey: SBHJSHYJKUPYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-N'-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9556568
• LogD (pH = 7.4): 2.9556303
• Log P: 2.9556572
• Molar Refractivity: 81.251 cm^3
• Polarizability: 30.726135 Å^3
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.87
• LOG S: -3.48
• Polar Surface Area: 107.74 Å^2
• Rotatable Bonds: 4