3-ethyl-1-{2-methoxy-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea

• ChemBase ID: 670877
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nnc(o1)C)c1c(c2cc(c(NC(=O)NCC)cc2)OC)cccc1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1ccccc1c1nnc(o1)C
• InChI: InChI=1S/C19H20N4O3/c1-4-20-19(24)21-16-10-9-13(11-17(16)25-3)14-7-5-6-8-15(14)18-23-22-12(2)26-18/h5-11H,4H2,1-3H3,(H2,20,21,24)
• InChIKey: UMVLQOGLCYSPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{2-methoxy-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea
• IUPAC Traditional name: 3-ethyl-1-{2-methoxy-4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}urea
• Synonyms: N-ethyl-N'-[3-methoxy-2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.946872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.076723
• LogD (pH = 7.4): 2.0767117
• Log P: 2.0767236
• Molar Refractivity: 111.3103 cm^3
• Polarizability: 38.799736 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -3.05
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 5