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

• ChemBase ID: 340379
• Molecular Formular: C13H12F2N4O4
• Molecular Mass: 326.2555864
• Monoisotopic Mass: 326.08266132
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)NCc1nnc(o1)CC)(F)F
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C13H12F2N4O4/c1-2-10-18-19-11(21-10)6-16-12(20)17-7-3-4-8-9(5-7)23-13(14,15)22-8/h3-5H,2,6H2,1H3,(H2,16,17,20)
• InChIKey: ANRWQQQKCPHORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7197444
• LogD (pH = 7.4): 1.7197441
• Log P: 1.7197444
• Molar Refractivity: 72.264 cm^3
• Polarizability: 26.966938 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.46
• LOG S: -3.68
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 4