Difemetoreks

Difemetoreks

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	13862-07-2^Y
ATC kod	none
PubChem	CID 65607
ChemSpider	59048^Y
UNII	O0417MPF6W^Y
Hemijski podaci
Formula	C20H25NO
Molarna masa	295,419
SMILES OCCN1CCCCC1C(c2ccccc2)c3ccccc3
InChI InChI=1S/C20H25NO/c22-16-15-21-14-8-7-13-19(21)20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20,22H,7-8,13-16H2^Y Key:UHZJPVXMMCFPNR-UHFFFAOYSA-N^Y

Difemetoreks je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 295,419 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent[1] (ALogP)	4,0
Rastvorljivost[2] (logS, log(mol/L))	-5,0
Polarna površina[3] (PSA, Å^2)	23,5

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

• Difemetorex