5-(7-acetyl-1-benzofuran-2-yl)-3-tert-butyl-1,3-oxazolidin-2-one

• ChemBase ID: 159140
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(cccc2c1oc(c2)C1CN(C(=O)O1)C(C)(C)C)C(=O)C
• Canonical SMILES: O=C1OC(CN1C(C)(C)C)c1cc2c(o1)c(ccc2)C(=O)C
• InChI: InChI=1S/C17H19NO4/c1-10(19)12-7-5-6-11-8-13(21-15(11)12)14-9-18(16(20)22-14)17(2,3)4/h5-8,14H,9H2,1-4H3
• InChIKey: GKIAZVRWKQSNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-acetyl-1-benzofuran-2-yl)-3-tert-butyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(7-acetyl-1-benzofuran-2-yl)-3-tert-butyl-1,3-oxazolidin-2-one
• Synonyms: 5-(7-Acetyl-2-benzofuranyl)-3-(1,1-dimethylethyl)-2-oxazolidinone

Database IDs

• CAS Number: 1246819-44-2
• PubChem SID: 162253275
• PubChem CID: 13500990

CALCULATED PROPERTIES

• Acid pKa: 15.246284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3398018
• LogD (pH = 7.4): 2.3398018
• Log P: 2.3398018
• Molar Refractivity: 81.1237 cm^3
• Polarizability: 32.503693 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow