N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 541722
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C17H20N2O3/c1-11(2)8-14-9-13(19-22-14)10-18-17(20)15-5-3-4-12-6-7-21-16(12)15/h3-5,9,11H,6-8,10H2,1-2H3,(H,18,20)
• InChIKey: AVYLYDUCBZVGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5539403
• LogD (pH = 7.4): 2.5539412
• Log P: 2.5539412
• Molar Refractivity: 84.1616 cm^3
• Polarizability: 31.435223 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.53
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5