Benzobarbital

Benzobarbital
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	744-80-9^Y
ATC kod	None
PubChem	CID 12938
ChemSpider	12402^Y
UNII	YNJ78BD0AH^Y
Sinonimi	Benzonal
Hemijski podaci
Formula	C₁₉H₁₆N₂O₄
Molarna masa	336,341
SMILES CCC1(C(=NC(=O)N(C(=O)c2ccccc2)C1=O)O)c3ccccc3
InChI InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)^Y Key:QMOWPJIFTHVQMB-UHFFFAOYSA-N^Y

Benzobarbital je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 336,341 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	3,7
Rastvorljivost^[2] (logS, log(mol/L))	-5,1
Polarna površina^[3] (PSA, Å²)	87,0

^ 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.