Mchb-1 , CAS No.1046140-32-2

CAS: 1046140-32-2 Cat. No.: M1275509 PubChem CID: 44561533

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Specifications

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名前と識別子

• カノニカル・スマイル: CCN(CC)C(=O)C1=CC2=C(C=C1)N(C(=N2)CC3=CC=C(C=C3)OCC)CC4CCCCC4
• IUPAC Name: 1-(cyclohexylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-diethylbenzimidazole-5-carboxamide
• InChIKey: WRVZBXHTUOPQJS-UHFFFAOYSA-N
• INCHI: 1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
• 異性体SMILES: CCN(CC)C(=O)C1=CC2=C(C=C1)N(C(=N2)CC3=CC=C(C=C3)OCC)CC4CCCCC4
• 代替CAS番号: 1046140-32-2
• PubChem CID: 44561533

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

化学的性質と物理的性質

• 分子量: 447.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 447.289 Da
• Monoisotopic Mass: 447.289 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 596.000
• 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