. 2021 Apr 12;26(8):2225. doi: 10.3390/molecules26082225

Table 5.

The biological activities of aza-crown ethers and variables used in the regression analysis.

Compd.	MW	N_ha	N_ar	Csp³	N_rot	N_HBA	N_HBD	MR	tPSA	iLog P	N_C=O	N_Ad	1/[EC₅₀]
5	337.45	24	0	0.95	2	4	0	95	48.00	3.29	1	1	0
6	381.51	25	0	0.95	2	5	0	105.7	57.23	3.65	1	1	0
7	425.56	30	0	0.96	2	6	0	116.39	66.46	3.94	1	1	0
8	395.53	28	0	0.95	3	5	0	110.5	57.23	3.81	1	1	0.04464
9	439.59	31	0	0.96	3	6	0	121.2	66.46	3.83	1	1	0
10	429.55	31	6	0.72	2	5	0	121.61	57.23	3.69	1	1	0.10309
11	443.58	32	6	0.73	3	5	0	126.42	57.23	4.02	1	1	0.06410
12	498.7	36	0	0.93	4	4	0	147.2	59.08	4.36	2	2	0.04201
13	542.75	39	0	0.94	4	5	0	157.9	68.31	4.59	2	2	0.14493
14	586.8	42	0	0.94	4	6	0	168.6	77.54	4.73	2	2	0.10526
15	570.8	41	0	0.94	6	5	0	167.51	68.31	5.28	2	2	0.21277
16	586.8	42	0	0.94	4	6	0	168.6	77.54	5.31	2	2	0.06369
17	614.86	44	0	0.94	6	6	0	178.21	77.54	4.94	2	2	0.06289
18	367.52	26	0	1	2	5	0	105.5	40.16	3.72	0	1	0
19	514.78	37	0	1	4	5	0	157.5	34.17	4.72	0	2	0
20	558.84	40	0	1	4	6	0	168.2	43.40	5.74	0	2	0
21	586.89	42	0	1	6	6	0	177.81	43.40	6.44	0	2	0.08850
22	444.61	31	0	0.91	12	7	2	128.45	120.35	3.81	2	0	0
23	400.56	28	0	0.90	12	6	2	117.75	111.12	3.19	2	0	0
24	528.64	38	12	0.50	6	8	2	150.42	129.58	2.99	2	0	0
25	376.49	26	0	0.94	6	7	1	101.67	92.48	3.59	1	0	0
26	332.44	23	0	0.94	6	6	1	90.97	83.25	2.95	1	0	0
27	352.43	25	6	0.61	3	6	1	96.61	83.25	2.31	1	0	0
28	378.42	26	0	0.88	4	10	2	98.42	118.00	2.07	2	0	0

Abbreviations: MW, molecular weight (g/mol); N_ha, number of heavy atoms; N_ar, number of aromatic heavy atoms; Csp³, fraction of sp³-carbons among all carbon atoms; N_rot, number of rotatable bonds; N_HBA, number of H-bond acceptors; MR, molar refractivity (cm³/mol); tPSA, topological polar surface area (Å²); iLog P, lipophilicity (consensus Log Po/w); N_C=O, number of carbonyl groups; N_Ad, number of adamantyl groups.