N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 463186
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(onc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1cnoc1c1ccccc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H22N4O3/c1-4-23(12-16-21-17(25-22-16)10-13(2)3)19(24)15-11-20-26-18(15)14-8-6-5-7-9-14/h5-9,11,13H,4,10,12H2,1-3H3
• InChIKey: RBTZXPRKCSBYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenylisoxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1694224
• LogD (pH = 7.4): 3.1694226
• Log P: 3.1694226
• Molar Refractivity: 99.0907 cm^3
• Polarizability: 37.6275 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.1
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 7