Movatterモバイル変換

2CBCB-NBOMe

С Википедије, слободне енциклопедије

2CBCB-NBOMe
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	1354634-09-5^Да
ATC kod	None
ChemSpider	26234935^Да
Hemijski podaci
Formula	C₁₉H₂₂BrNO₃
Molarna masa	392,287
SMILES COc1ccccc1CNC[C@@H]2Cc3c(OC)c(Br)cc(OC)c23
InChI InChI=1S/C19H22BrNO3/c1-22-16-7-5-4-6-12(16)10-21-11-13-8-14-18(13)17(23-2)9-15(20)19(14)24-3/h4-7,9,13,21H,8,10-11H2,1-3H3/t13-/m0/s1^Да Key:CLSBQRBXTFTLEX-ZDUSSCGKSA-N^Да

2CBCB-NBOMe jeorgansko jedinjenje, koje sadrži 19atoma ugljenika i imamolekulsku masu od 392,287Da.

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-6,3
Polarna površina^[3] (PSA,Å²)	39,7

^Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”.The Journal of Physical Chemistry A.102 (21): 3762—3772.Bibcode:1998JPCA..102.3762G.doi:10.1021/jp980230o.
^Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”.Journal of Chemical Information and Computer Sciences.41 (6): 1488—1493.PMID 11749573.doi:10.1021/ci000392t.
^Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”.Journal of Medicinal Chemistry.43 (20): 3714—3717.PMID 11020286.doi:10.1021/jm000942e.