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

• ChemBase ID: 838663
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)OCC(=C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-5-21(10-16-18-13(4)24-20-16)17(22)19-14-6-8-15(9-7-14)23-11-12(2)3/h6-9H,2,5,10-11H2,1,3-4H3,(H,19,22)
• InChIKey: AWLBXROVOMRKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8478928
• LogD (pH = 7.4): 2.8478928
• Log P: 2.8478928
• Molar Refractivity: 93.2277 cm^3
• Polarizability: 34.31738 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.67
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7