UBP-302 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

UBP-302

Identifikacija
CAS broj	745055-91-8^Y
3D model (Jmol)	interaktivna slika
ECHA InfoCard	100.210.061

SMILES NC(CN1C=CC(=O)N(Cc2ccccc2C(=O)O)C1=O)C(=O)O
Svojstva
Hemijska formula	C₁₅H₁₅N₃O₆
Molarna masa	333,296
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

UBP-302

Identifikacija

3D model (Jmol)

ECHA InfoCard

100.210.061

SMILES

Svojstva

C₁₅H₁₅N₃O₆

333,296

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).

Reference infokutije

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	3
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	-3,1
Rastvorljivost^[2] (logS, log(mol/L))	-2,6
Polarna površina^[3] (PSA, Å²)	141,2

Osobina

Vrednost

Particioni koeficijent^[1] (ALogP)

-3,1

Rastvorljivost^[2] (logS, log(mol/L))

-2,6

Polarna površina^[3] (PSA, Å²)

141,2

Reference

^ 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.

Literatura

Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.