N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase ID: 613374
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C17H19N3O4/c1-11(2)7-13-8-12(19-24-13)9-18-16(21)10-20-14-5-3-4-6-15(14)23-17(20)22/h3-6,8,11H,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: AKOOIDGRLPXCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.23
• Polar Surface Area: 90.27 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.859846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7145703
• LogD (pH = 7.4): 1.71457
• Log P: 1.7145714
• Molar Refractivity: 86.5393 cm^3
• Polarizability: 32.96338 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6