2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide

• ChemBase ID: 787973
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H17N3O5/c1-10(20)11-4-3-5-12(6-11)23-9-13-7-14(19-24-13)16(22)18-8-15(21)17-2/h3-7H,8-9H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: ZUIQENDQXZOACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• IUPAC Traditional name: 2-{[5-(3-acetylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-N-methylacetamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.125766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26287493
• LogD (pH = 7.4): -0.26288208
• Log P: -0.26287484
• Molar Refractivity: 85.2627 cm^3
• Polarizability: 31.851454 Å^3
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -2.23
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 7