N-(2-furylmethyl)-2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbonyl]benzenecarboxamide , CAS No.439107-34-3

CAS: 439107-34-3 Cat. No.: N1007276 Peso molecular: 376.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(=O)NC2=C(O1)C=CC(=C2)C(=O)C3=CC=CC=C3C(=O)NCC4=CC=CO4
• IUPAC Name: N-(furan-2-ylmethyl)-2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)benzamide
• InChIKey: HDXSARWNNICIIC-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O5/c24-19-12-28-18-8-7-13(10-17(18)23-19)20(25)15-5-1-2-6-16(15)21(26)22-11-14-4-3-9-27-14/h1-10H,11-12H2,(H,22,26)(H,23,24)
• Peso molecular: 376.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Benzoxazinones Benzomorpholines Benzamides Benzoyl derivatives Alkyl aryl ethers Furans Heteroaromatic compounds Lactams Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Aldehydes Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzoxazinone - Benzomorpholine - Benzoxazine - Benzamide - Benzoic acid or derivatives - Benzoyl - Aryl ketone - Alkyl aryl ether - Oxazinane - Heteroaromatic compound - Furan - Carboxamide group - Secondary carboxylic acid amide - Ketone - Lactam - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 376.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 376.106 Da
• Monoisotopic Mass: 376.106 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 610.000
• 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