Heksetal

Heksetal
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	144-00-3^Y
ATC kod	none
PubChem	CID 8941
ChemSpider	8597^Y
Sinonimi	Sodium 5-ethyl-5-hexylbarbiturate, Ortol, Hebaral
Hemijski podaci
Formula	C₁₂H₁₉N₂NaO₃
Molarna masa	262,281
SMILES [Na+].CCCCCCC1(CC)C(=NC(=O)N=C1[O-])O
InChI InChI=1S/C12H20N2O3.Na/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16;/h3-8H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1^Y Key:HXUAXLUDTCGASZ-UHFFFAOYSA-M^Y

Heksetal je organsko jedinjenje, koje sadrži 12 atoma ugljenika i ima molekulsku masu od 262,281 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	3,2
Rastvorljivost^[2] (logS, log(mol/L))	-3,3
Polarna površina^[3] (PSA, Å²)	149,8

^ 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.
^ 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.
^ 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.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.