(5S)-5-(Methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-YL]-1,3-oxazolidin-2-one , CAS No.185835-97-6

CAS: 185835-97-6 Cat. No.: S1332089 PubChem CID: 9799696

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: COCC1CN(C(=O)O1)C2=NOC3=C2C=CC(=C3)OCCCC(F)(F)F
• IUPAC Name: (5S)-5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
• InChIKey: SQMNCLANJWZZOG-NSHDSACASA-N
• INCHI: 1S/C16H17F3N2O5/c1-23-9-11-8-21(15(22)25-11)14-12-4-3-10(7-13(12)26-20-14)24-6-2-5-16(17,18)19/h3-4,7,11H,2,5-6,8-9H2,1H3/t11-/m0/s1
• Isómeros SMILES: COC[C@@H]1CN(C(=O)O1)C2=NOC3=C2C=CC(=C3)OCCCC(F)(F)F
• CAS alternativo: 185835-97-6
• PubChem CID: 9799696

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Phenol ethers Alkyl aryl ethers Oxazolidinones Imidolactams Carbamate esters Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Phenol ether - Alkyl aryl ether - Imidolactam - Benzenoid - Oxazolidinone - Azole - Heteroaromatic compound - Carbamic acid ester - Oxazolidine - Isoxazole - Dialkyl ether - Oxacycle - Azacycle - Ether - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 374.310 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 374.109 Da
• Monoisotopic Mass: 374.109 Da
• Topological Polar Surface Area: 74.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1