methyl 2-{[3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]amino}benzoate , CAS No.851989-25-8

CAS: 851989-25-8 Cat. No.: M955717 Peso molecular: 340.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC=CC=C1NC(=O)CCN2C3=CC=CC=C3OC2=O
• IUPAC Name: methyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
• InChIKey: VWPXUFYOECQTHF-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O5/c1-24-17(22)12-6-2-3-7-13(12)19-16(21)10-11-20-14-8-4-5-9-15(14)25-18(20)23/h2-9H,10-11H2,1H3,(H,19,21)
• Peso molecular: 340.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters Benzoxazolones Anilides Benzoyl derivatives N-arylamides Vinylogous amides Oxazoles Heteroaromatic compounds Methyl esters Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Benzoxazolone - Benzoxazole - Anilide - Benzoyl - N-arylamide - Azole - Heteroaromatic compound - Oxazole - Methyl ester - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 340.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 340.106 Da
• Monoisotopic Mass: 340.106 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 524.000
• 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