Befuralin

Befuralin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	41717-30-0^Y
ATC kod	none
PubChem	CID 68664
ChemSpider	61918^Y
UNII	787AQ35GHR^Y
ChEMBL	CHEMBL1076256^Y
Hemijski podaci
Formula	C₂₀H₂₀N₂O₂
Molarna masa	320,385
SMILES O=C(N1CCN(Cc2ccccc2)CC1)c3oc4ccccc4c3
InChI InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2^Y Key:SRIJFPBZWUFLFD-UHFFFAOYSA-N^Y

Befuralin je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 320,385 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	3,4
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA, Å²)	36,7

^ 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.