2-phenoxy-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide , CAS No.851095-96-0

CAS: 851095-96-0 Cat. No.: P1230702 Molecular Weight: 349.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C=CC(=C2)C3=NN=C(O3)NC(=O)COC4=CC=CC=C4
• IUPAC Name: 2-phenoxy-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
• InChIKey: WPPQCGYTXQLEKO-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O3/c24-18(13-25-17-8-2-1-3-9-17)21-20-23-22-19(26-20)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12H,4-7,13H2,(H,21,23,24)
• Molecular Weight: 349.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers 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: Tetralin - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Chemical and Physical Properties

• Molecular Weight: 349.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 349.143 Da
• Monoisotopic Mass: 349.143 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 469.000
• 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