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Etilmetiltiambuten

С Википедије, слободне енциклопедије
Etilmetiltiambuten
Klinički podaci
DrugsMonografija
Identifikatori
CAS broj441-61-2ДаY
ATC kodNone
PubChemCID46424
DrugBankDB01468ДаY
ChemSpider42256ДаY
Hemijski podaci
FormulaC15H19NS2
Molarna masa277,448
  • CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1
  • InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3ДаY
  • Key:MORSAEFGQPDBKM-UHFFFAOYSA-NДаY

Etilmetiltiambutenjeorgansko jedinjenje,koje sadrži 15atomaugljenikai imamolekulsku masuod 277,448Da.[1][2]

Osobina Vrednost
Broj akceptora vodonika 1
Broj donora vodonika 0
Broj rotacionih veza 5
Particioni koeficijent[3](ALogP) 4,5
Rastvorljivost[4](logS,log(mol/L)) -5,4
Polarna površina[5](PSA,Å2) 59,7
  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.PMC3013709Слободан приступ.PMID21059682.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.PMC2238889Слободан приступ.PMID18048412.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.PMID11749573.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.PMID11020286.doi:10.1021/jm000942e.уреди