Klofezon : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Klofezon

Klofezon
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	17449-96-6^Y
ATC kod	M02AA03 (WHO) M01AA05
PubChem	CID 6433695
ChemSpider	4938775^Y
UNII	5RB28NE79Y^Y
Hemijski podaci
Formula	C₃₃H₄₁ClN₄O₄
Molarna masa	593,156
SMILES CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3.CCN(CC)CC\N=C(/O)\COc4ccc(Cl)cc4
InChI InChI=1S/C19H20N2O2.C14H21ClN2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h4-13,17H,2-3,14H2,1H3;5-8H,3-4,9-11H2,1-2H3,(H,16,18)^Y Key:ICBCZMIEENEERJ-UHFFFAOYSA-N^Y

Klofezon je organsko jedinjenje, koje sadrži 33 atoma ugljenika i ima molekulsku masu od 593,156 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	1
Broj rotacionih veza	13
Particioni koeficijent^[1] (ALogP)	7,0
Rastvorljivost^[2] (logS, log(mol/L))	-9,0
Polarna površina^[3] (PSA, Å²)	85,7

^ 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.