Cimoksaton : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Cimoksaton

Cimoksaton
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	73815-11-9^Y
ATC kod	none
PubChem	CID 52542
ChemSpider	47493^Y
UNII	V6FT1QJ7VL^Y
KEGG	D02581^Y
Hemijski podaci
Formula	C₁₉H₁₈N₂O₄
Molarna masa	338,357
SMILES COCC1CN(C(=O)O1)c2ccc(OCc3cccc(c3)C#N)cc2
InChI InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3^Y Key:MVVJINIUPYKZHR-UHFFFAOYSA-N^Y

Cimoksaton je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 338,357 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	3,0
Rastvorljivost^[2] (logS, log(mol/L))	-4,1
Polarna površina^[3] (PSA, Å²)	71,8

^ 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.