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

• ChemBase ID: 353345
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H15N7O2/c1-2-12-16-11(19-22-12)5-6-14-13(21)15-8-3-4-9-10(7-8)18-20-17-9/h3-4,7H,2,5-6H2,1H3,(H2,14,15,21)(H,17,18,20)
• InChIKey: OYIKKJPPEOKCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6079
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6186789
• LogD (pH = 7.4): 1.593661
• Log P: 1.6190126
• Molar Refractivity: 81.0009 cm^3
• Polarizability: 29.984846 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.62
• LOG S: -1.92
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 5