N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide

• ChemBase ID: 520723
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(nc(c(o1)C)CNC(=O)CC=C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: C=CCC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C24H25N3O4/c1-3-9-22(28)25-16-21-17(2)31-24(27-21)19-12-7-8-13-20(19)26-23(29)14-15-30-18-10-5-4-6-11-18/h3-8,10-13H,1,9,14-16H2,2H3,(H,25,28)(H,26,29)
• InChIKey: ALTJUSGTTRUZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide
• IUPAC Traditional name: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)but-3-enamide
• Synonyms: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.633985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9982958
• LogD (pH = 7.4): 2.9982965
• Log P: 2.998299
• Molar Refractivity: 129.2102 cm^3
• Polarizability: 45.51558 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -5.34
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 10