Alfenal

Alfenal
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	115-43-5^Y
ATC kod	none
PubChem	CID 8274
ChemSpider	7975^Y
UNII	7T7L08Q9JI^Y
Sinonimi	5-Phenyl-5-allylbarbituric acid
Hemijski podaci
Formula	C₁₃H₁₂N₂O₃
Molarna masa	244,246
SMILES OC1=NC(=O)N=C(O)C1(CC=C)c2ccccc2
InChI InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)^Y Key:WOIGZSBYKGQJGL-UHFFFAOYSA-N^Y

Alfenal je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 244,246 Da.

Osobine

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