Table 3.

Main descriptors calculated for N‐allyl/propargyl tetrahydroquinolines using qikprop software

Comp.	M.W. (g/mol)	Log P (o/w)a	Mol. Vol. (Å3)b	HB acceptorsc	HB donorsd	Rotatable bonds	PSAe	Log Sf
4aa	256.35	2.676	918.63	4	0	2	30.894	−2.84
4ab	270.37	3.002	978.45	4	0	2	30.881	−3.445
4ac	286.37	2.687	984.54	4.75	0	3	39.094	−2.784
4ad	290.79	3.149	957.925	4	0	2	30.852	−3.56
4ae	284.4	3.381	1037.898	4	0	3	30.863	−3.818
4af	274.34	2.918	934.868	4	0	2	30.861	−3.221
4ag	335.24	3.248	968.817	4	0	2	30.812	−3.707
4ba	254.33	2.626	885.05	4	0.5	2	30.547	−3.109
4bb	268.36	2.934	944.33	4	0.5	2	30.57	−3.723
4bc	284.36	2.674	952.29	4.75	0.5	3	38.78	−3.18
4bd	288.78	3.118	928.76	4	0.5	2	30.541	−3.91
4be	282.39	3.279	997.85	4	0.5	3	30.542	−3.973
4bf	272.32	2.86	900.82	4	0.5	2	30.551	−3.535
4bg	333.23	3.195	937.68	4	0.5	2	30.536	−4.025

^aQP log P for octanol/water (−2.0 to −6.5).

^bTotal solvent accessible volume in cubic angstroms using a probe with a radius of 1.4 Å.

^cEstimated number of H‐bonds that would be accepted by solute from water molecules in an aqueous solution.

^dEstimated number of H‐bonds that would be donated by the solute to water molecules in an aqueous solution.

^evan der Waals surface areas of polar nitrogen and oxygen atoms.

^fPredicted aqueous solubility, log S, S in mol/dm³ (−6.5 to 0.5).