CPhos

Identifikacija

CAS registarski broj

1160556-64-8^Y

Jmol-3D slike

Slika 1

SMILES

CN(C)c1cccc(N(C)C)c1c2ccccc2P(C3CCCCC3)C4CCCCC4

InChI

InChI=1S/C28H41N2P/c1-29(2)25-19-13-20-26(30(3)4)28(25)24-18-11-12-21-27(24)31(22-14-7-5-8-15-22)23-16-9-6-10-17-23/h11-13,18-23H,5-10,14-17H2,1-4H3^Y
Kod: DRNAQRXLOSUHBQ-UHFFFAOYSA-N^Y

InChI=1S/C28H41N2P/c1-29(2)25-19-13-20-26(30(3)4)28(25)24-18-11-12-21-27(24)31(22-14-7-5-8-15-22)23-16-9-6-10-17-23/h11-13,18-23H,5-10,14-17H2,1-4H3

Svojstva

Molekulska formula

C₂₈H₄₁N₂P

Molarna masa

436.61 g mol⁻¹

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

Infobox references

CPhos je organsko jedinjenje, koje sadrži 28 atoma ugljenika i ima molekulsku masu od 436,612 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	8,1
Rastvorljivost^[2] (logS, log(mol/L))	-9,2
Polarna površina^[3] (PSA, Å²)	20,1

Reference

↑ 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.