3-(1H-1,2,3-benzotriazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 499422
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C15H18N6O2/c1-9(2)5-11-6-12(23-20-11)8-16-15(22)17-10-3-4-13-14(7-10)19-21-18-13/h3-4,6-7,9H,5,8H2,1-2H3,(H2,16,17,22)(H,18,19,21)
• InChIKey: GRSSMGVGWBJWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.607634
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0012984
• LogD (pH = 7.4): 1.9761711
• Log P: 2.0016365
• Molar Refractivity: 86.7946 cm^3
• Polarizability: 32.660717 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.74
• LOG S: -2.97
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 5