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

• ChemBase ID: 573327
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nc2c(o1)cccc2
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C14H16N6O2/c1-3-11-17-13(19-20(11)2)18-14(21)15-8-12-16-9-6-4-5-7-10(9)22-12/h4-7H,3,8H2,1-2H3,(H2,15,18,19,21)
• InChIKey: MKHGEAZPOJPUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.489072
• LogD (pH = 7.4): 1.4890511
• Log P: 1.4890729
• Molar Refractivity: 92.1902 cm^3
• Polarizability: 30.756296 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -2.72
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 4