Bemotrizinol

Identifikacija

CAS registarski broj

187393-00-6^Y

ChemSpider^[1]

10645286^Y

UNII

PWZ1720CBH^Y

Jmol-3D slike

Slika 1

SMILES

CCCCC(CC)COc1ccc(c(O)c1)c2nc(nc(n2)c3ccc(OCC(CC)CCCC)cc3O)c4ccc(OC)cc4

InChI

InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3^Y
Kod: XVAMCHGMPYWHNL-UHFFFAOYSA-N^Y

Svojstva

Molekulska formula

C₃₈H₄₉N₃O₅

Molarna masa

627.81 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Bemotrizinol je organsko jedinjenje, koje sadrži 38 atoma ugljenika i ima molekulsku masu od 627,813 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	2
Broj rotacionih veza	18
Particioni koeficijent^[2] (ALogP)	10,3
Rastvorljivost^[3] (logS, log(mol/L))	-11,3
Polarna površina^[4] (PSA, Å²)	106,8

Reference

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ Ghose, A.K., Viswanadhan V.N., and 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. DOI:10.1021/ci000392t. PMID 11749573.
↑ 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. DOI:10.1021/jm000942e. PMID 11020286.

Literatura

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.