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

• ChemBase ID: 457375
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nnn(c1)CC)NC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H19N7O2/c1-2-23-11-14(20-22-23)19-16(24)17-9-8-15-18-13(21-25-15)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H2,17,19,24)
• InChIKey: USHWFNASWAVJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.924823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3054938
• LogD (pH = 7.4): 2.3053703
• Log P: 2.3054955
• Molar Refractivity: 105.4183 cm^3
• Polarizability: 33.856697 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.67
• LOG S: -2.26
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 7