N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 378220
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(C(=O)N(Cc2c(OCC=C)cccc2)CC)ON=C(C1)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1ON=C(C1)C)CC
• InChI: InChI=1S/C17H22N2O3/c1-4-10-21-15-9-7-6-8-14(15)12-19(5-2)17(20)16-11-13(3)18-22-16/h4,6-9,16H,1,5,10-12H2,2-3H3
• InChIKey: YSPHEJNZMARJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-3-methyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethyl-3-methyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363218
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.407648
• LogD (pH = 7.4): 2.4171484
• Log P: 2.417271
• Molar Refractivity: 85.0717 cm^3
• Polarizability: 32.916344 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -4.5
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 7