Etalobarbital

Etalobarbital
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	2373-84-4^Y
ATC kod	N05CA20 (WHO)
PubChem	CID 48542
ChemSpider	44152^Y
Hemijski podaci
Formula	C₉H₁₂N₂O₃
Molarna masa	196,203
SMILES CCC1(CC=C)C(=NC(=O)N=C1O)O
InChI InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)^Y Key:QPADNTZLUBYNEN-UHFFFAOYSA-N^Y

Etalobarbital je organsko jedinjenje, koje sadrži 9 atoma ugljenika i ima molekulsku masu od 196,203 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,2
Rastvorljivost^[2] (logS, log(mol/L))	-2,2
Polarna površina^[3] (PSA, Å²)	82,3

^ 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.
^ 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.