N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide , CAS No.851094-56-9

CAS: 851094-56-9 Cat. No.: N956631 Peso molecular: 329.350

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: C1CCC(CC1)C(=O)NC2=NN=C(O2)C3=CC4=C(C=C3)OCCO4
• IUPAC Name: N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]cyclohexanecarboxamide
• InChIKey: MZDMOTGMRDSIDD-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O4/c21-15(11-4-2-1-3-5-11)18-17-20-19-16(24-17)12-6-7-13-14(10-12)23-9-8-22-13/h6-7,10-11H,1-5,8-9H2,(H,18,20,21)
• Peso molecular: 329.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: N-arylamides Alkyl aryl ethers Para dioxins Benzenoids Heteroaromatic compounds 1,3,4-oxadiazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - N-arylamide - Alkyl aryl ether - Para-dioxin - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 329.350 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 329.138 Da
• Monoisotopic Mass: 329.138 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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