N-(1-benzofuran-2-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 490688
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1oc2c(c1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1cc2c(o1)cccc2)C
• InChI: InChI=1S/C17H18N2O3/c1-11(2)7-13-9-16(22-19-13)17(20)18-10-14-8-12-5-3-4-6-15(12)21-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,18,20)
• InChIKey: DIOFEFGNDRNJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzofuran-2-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(1-benzofuran-2-ylmethyl)-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-(1-benzofuran-2-ylmethyl)-3-isobutyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.253628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6991987
• LogD (pH = 7.4): 2.6991463
• Log P: 2.6992002
• Molar Refractivity: 83.0518 cm^3
• Polarizability: 32.246212 Å^3
• Polar Surface Area: 68.27 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: 2.93
• LOG S: -3.88
• Polar Surface Area: 68.27 Å^2
• Rotatable Bonds: 5