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CAS No. : | 125971-57-5 | MDL No. : | MFCD00671709 |
Formula : | C19H19NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 293.36 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.16 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 89.79 |
TPSA : | 46.17 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.77 cm/s |
Log Po/w (iLOGP) : | 2.55 |
Log Po/w (XLOGP3) : | 4.67 |
Log Po/w (WLOGP) : | 3.63 |
Log Po/w (MLOGP) : | 3.19 |
Log Po/w (SILICOS-IT) : | 3.89 |
Consensus Log Po/w : | 3.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.61 |
Solubility : | 0.00722 mg/ml ; 0.0000246 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.37 |
Solubility : | 0.00126 mg/ml ; 0.0000043 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.77 |
Solubility : | 0.0005 mg/ml ; 0.00000171 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46 g | With acetic acid; glycine In n-heptane for 8 h; Inert atmosphere; Reflux | The second intermediate prepared in the step (2) is subjected to a condensation reaction with benzaldehyde under the action of a third catalyst.4-methyl-3-oxo-N-benzene-2-(benzylidene)pentanamide (third intermediate); the reaction scheme is as follows: A reaction flask with a thermometer and a stirrer in a size of 1000 mL was used as a reaction vessel under a nitrogen atmosphere.The second intermediate 2-methyl-3,5-dicarbonyl-5-anilino-butane 41 g (0.2 mol) was added to 250 mL of n-heptane, heated to reflux to separate water, and the reaction was about 6 h.At room temperature, 4 g of catalyst glycine and 6 g of glacial acetic acid were added, followed by benzaldehyde 24 g (0.22 mol).The temperature is raised to reflux and the water is reacted for about 8 hours. The TLC test ensures that the reaction is complete; After the reaction was completed, the temperature was lowered to room temperature, and washed with 50 mL of a saturated sodium chloride solution.After adding 100 mL of n-heptane, the organic phase was separated, and the organic phase was dried over anhydrous sodium sulfate and filtered.The filtrate was evaporated under reduced pressure to give 4-methyl-3-oxo-N-benzene-2-(phenylmethylene)pentanamide 46 g. |
40 g | With piperidine; acetic acid In hexane; tolueneReflux | The compound 2 (67.0 g), benzaldehyde (38.6 g), piperidine (5.0 g), acetic acid (10.0 g), toluene (40 ml), hexane (350 ml) are added to a reaction flask, heated to reflux overnight. TLC (PE:EA=4:1) display the completion of reaction, the temperature of the after-treatment. The reaction system after cooling to room temperature, adding ethyl acetate (700 ml), saturated sodium bicarbonate respectively (150 ml) washing, saturated salt water (100 ml) washing, anhydrous sodium sulfate drying, turns on lathe does it is crude compound 3 (100.0 g). The obtained crude product added to ethyl acetate (100 ml), heated to 80 °C after dissolving, slowly dropping petroleum ether (600 ml), the temperature of the crystallization to obtain compound 3 (40.0 g, white solid). |
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