Etil karfluzepat

Etil karfluzepat

Klinički podaci
Drugs.com	carfluzepate.html Monografija
Identifikatori
CAS broj	65400-85-3^Y
ATC kod	None
PubChem	CID 68856
ChemSpider	62089^Y
UNII	36M73UIK01^Y
Hemijski podaci
Formula	C20H17ClFN3O4
Molarna masa	417,818
SMILES CCOC(=O)C1N=C(c2ccccc2F)c3cc(Cl)ccc3N(\C(=N\C)\O)C1=O
InChI InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)^Y Key:PUJLIQLPZOZCOP-UHFFFAOYSA-N^Y

Etil karfluzepat je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 417,818 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent[1] (ALogP)	4,2
Rastvorljivost[2] (logS, log(mol/L))	-6,4
Polarna površina[3] (PSA, Å^2)	91,6

Reference

1. 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. 
2. 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. 
3. 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. 

Literatura

• 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. 

Spoljašnje veze

• Ethyl carfluzepate