Dioksafetil butirat je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 353,455 Da.[1][2]

Dioksafetil butirat
Klinički podaci
Drugs.combutyrate.html Monografija
Identifikatori
CAS broj467-86-7 ДаY
ATC kodNone
PubChemCID 48194
DrugBankDB01475 ДаY
ChemSpider43838 ДаY
Hemijski podaci
FormulaC22H27NO3
Molarna masa353,455
  • CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
  • InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3 ДаY
  • Key:LQGIXNQCOXNCRP-UHFFFAOYSA-N ДаY
Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 0
Broj rotacionih veza 8
Particioni koeficijent[3] (ALogP) 3,6
Rastvorljivost[4] (logS, log(mol/L)) -5,0
Polarna površina[5] (PSA, Å2) 38,8

Reference

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  1. ^ Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709 . PMID 21059682. doi:10.1093/nar/gkq1126.  уреди
  2. ^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889 . PMID 18048412. doi:10.1093/nar/gkm958.  уреди
  3. ^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o. 
  4. ^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.  уреди
  5. ^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.  уреди

Literatura

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Spoljašnje veze

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