1-(2-chloro-5-fluorophenyl)-3-ethyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase ID: 864450
• Molecular Formular: C14H16ClFN4O2
• Molecular Mass: 326.7538432
• Monoisotopic Mass: 326.09458167
• SMILES: n1c(onc1CC)CN(C(=O)Nc1cc(ccc1Cl)F)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(F)ccc1Cl)Cc1onc(n1)CC
• InChI: InChI=1S/C14H16ClFN4O2/c1-3-12-18-13(22-19-12)8-20(4-2)14(21)17-11-7-9(16)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,17,21)
• InChIKey: CZMNTFZKDBGOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.757374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4385703
• LogD (pH = 7.4): 3.4385521
• Log P: 3.4385705
• Molar Refractivity: 82.9679 cm^3
• Polarizability: 30.049805 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.79
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5