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

• ChemBase ID: 715917
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(n2c(ncc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1ccnc1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H22N6O2/c1-4-16-21-22-17(26-16)12-23(5-2)18(25)20-14-6-8-15(9-7-14)24-11-10-19-13(24)3/h6-11H,4-5,12H2,1-3H3,(H,20,25)
• InChIKey: KNSHFPVBEWJMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0362648
• Log P: 1.1704798
• Molar Refractivity: 110.4616 cm^3
• Polarizability: 37.194912 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.733789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21829511

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1