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

• ChemBase ID: 748855
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc2c(o1)cccc2
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H18N6O2/c1-3-12-18-14(20-21(12)2)19-15(22)16-9-8-13-17-10-6-4-5-7-11(10)23-13/h4-7H,3,8-9H2,1-2H3,(H2,16,19,20,22)
• InChIKey: QVJHNMLWYMUCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7260842
• LogD (pH = 7.4): 1.7260644
• Log P: 1.7260857
• Molar Refractivity: 96.8896 cm^3
• Polarizability: 32.592377 Å^3
• Polar Surface Area: 97.87 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: 1.66
• LOG S: -2.91
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5