1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase ID: 696357
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1nc(oc1CNC(=O)Nc1c(cccc1CC)CC)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1c(CC)cccc1CC
• InChI: InChI=1S/C16H22N4O2/c1-4-11-8-7-9-12(5-2)15(11)18-16(21)17-10-14-20-19-13(6-3)22-14/h7-9H,4-6,10H2,1-3H3,(H2,17,18,21)
• InChIKey: HCBCLTNQYVCGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2,6-diethylphenyl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• Synonyms: N-(2,6-diethylphenyl)-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6197467
• LogD (pH = 7.4): 2.6197464
• Log P: 2.6197467
• Molar Refractivity: 87.7116 cm^3
• Polarizability: 31.87681 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -4.24
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6