O-1269

O-1269
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	336615-64-6^Y
ATC kod	None
PubChem	CID 9868408
Hemijski podaci
Formula	C₂₂H₂₂Cl₃N₃O
Molarna masa	450,789
SMILES CCCCCNC(=O)c1nn(c2ccc(Cl)cc2Cl)c(c1C)c3ccc(Cl)cc3
InChI InChI=1S/C22H22Cl3N3O/c1-3-4-5-12-26-22(29)20-14(2)21(15-6-8-16(23)9-7-15)28(27-20)19-11-10-17(24)13-18(19)25/h6-11,13H,3-5,12H2,1-2H3,(H,26,29)^Y Key:JDBOTXIRNSWBCG-UHFFFAOYSA-N^Y

O-1269 je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 450,789 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	7,8
Rastvorljivost^[2] (logS, log(mol/L))	-9,3
Polarna površina^[3] (PSA, Å²)	46,9

^ 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.