5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 589606
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCn1nncc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCn1nncc1)Cc1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-22(12-14-5-3-2-4-6-14)13-15-11-16(20-25-15)17(24)18-7-9-23-10-8-19-21-23/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,18,24)
• InChIKey: NYJSVTFPTTYSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1,2,3-triazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33198133
• LogD (pH = 7.4): 1.0698684
• Log P: 1.232534
• Molar Refractivity: 105.4853 cm^3
• Polarizability: 35.032207 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -3.04
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8