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

• ChemBase ID: 699088
• Molecular Formular: C16H18N6O4
• Molecular Mass: 358.35192
• Monoisotopic Mass: 358.13895309
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NCCOc2nonc2C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N6O4/c1-3-13-19-15(25-21-13)11-4-6-12(7-5-11)18-16(23)17-8-9-24-14-10(2)20-26-22-14/h4-7H,3,8-9H2,1-2H3,(H2,17,18,23)
• InChIKey: CGXINICHKGWFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.851373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4733484
• LogD (pH = 7.4): 2.4733474
• Log P: 2.4733489
• Molar Refractivity: 105.2912 cm^3
• Polarizability: 34.45319 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 7