N-{2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]ethyl}acetamide

• ChemBase ID: 706793
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCNC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-13(22)18-8-9-19-17(23)16-10-15(24-20-16)12-21(2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: DKFLNXUZOBADST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]ethyl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-{[benzyl(methyl)amino]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1588221
• LogD (pH = 7.4): 0.24302433
• Log P: 0.4056917
• Molar Refractivity: 91.5295 cm^3
• Polarizability: 34.39402 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.4
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8