3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 847307
• Molecular Formular: C18H20FN7O2
• Molecular Mass: 385.3955032
• Monoisotopic Mass: 385.16625114
• SMILES: n1c(noc1CNC(=O)Nc1cc(n2cnnc2)ccc1F)C1CCCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H20FN7O2/c19-14-7-6-13(26-10-21-22-11-26)8-15(14)23-18(27)20-9-16-24-17(25-28-16)12-4-2-1-3-5-12/h6-8,10-12H,1-5,9H2,(H2,20,23,27)
• InChIKey: XACXYCRUEBPRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -3.66
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.20565
• LogD (pH = 7.4): 2.2057428
• Log P: 2.2057862
• Molar Refractivity: 113.2577 cm^3
• Polarizability: 37.265076 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.4026165
• H Acceptors: 5