Table 1.
Comp. | R1 | R2 | R3 | log k | log P/Clog P ChemOffice | log P ACD/LogP | σR2[33] | MRR3[33] | |||
---|---|---|---|---|---|---|---|---|---|---|---|
GROUP 1 | 8a | 5-Cl | 3-Cl | H | 0.2439 | 2.42 / 4.33156 | 4.36 ± 0.47 | 0.373 | 0 | ||
8b | 5-Cl | 3-Cl | (S)-CH3 | 0.4166 | 2.91 / 4.64056 | 4.71 ± 0.48 | 0.373 | 4.7 | |||
8c | 5-Cl | 3-Cl | (R)-CH3 | 0.4153 | 2.91 / 4.64056 | 4.71 ± 0.48 | 0.373 | 4.7 | |||
8d | 5-Cl | 3-Cl | (S)-CH(CH3)2 | 0.6124 | 3.80 / 5.56856 | 5.59 ± 0.48 | 0.373 | 14.0 | |||
8e | 5-Cl | 3-Cl | (R)-CH(CH3)2 | 0.6114 | 3.80 / 5.56856 | 5.59 ± 0.48 | 0.373 | 14.0 | |||
8f | 5-Cl | 3-Cl | (S)-CH2C6H5 | 0.7098 | 4.58 / 6.05856 | 6.64 ± 0.49 | 0.373 | 29.0 | |||
8g | 5-Cl | 3-Cl | (R)-CH2C6H5 | 0.7066 | 4.58 / 6.05856 | 6.64 ± 0.49 | 0.373 | 29.0 | |||
GROUP 2 | 8h | 5-Cl | 4-Cl | (R)-CH3 | 0.4308 | 2.91 / 4.64056 | 4.64 ± 0.47 | 0.227 | 4.7 | ||
8i | 5-Cl | 4-Cl | (S)-CH(CH3)2 | 0.6371 | 3.80 / 5.56856 | 5.52 ± 0.48 | 0.227 | 14.0 | |||
8j | 5-Cl | 4-Cl | (R)-CH(CH3)2 | 0.6125 | 3.80 / 5.56856 | 5.52 ± 0.48 | 0.227 | 14.0 | |||
8k | 5-Cl | 4-Cl | (S)-CH2C6H5 | 0.7394 | 4.58 / 6.05856 | 6.57 ± 0.49 | 0.227 | 29.0 | |||
8l | 5-Cl | 4-Cl | (R)-CH2C6H5 | 0.7329 | 4.58 / 6.05856 | 6.57 ± 0.49 | 0.227 | 29.0 | |||
GROUP 3 | 8m | 5-Cl | 3,4-Cl | H | 0.4971 | 2.98 / 5.01472 | 5.20 ± 0.49 | 0.600 | 0 | ||
8n | 5-Cl | 3,4-Cl | (S)-CH3 | 0.6698 | 3.47 / 5.32372 | 5.55 ± 0.50 | 0.600 | 4.7 | |||
8o | 5-Cl | 3,4-Cl | (S)-CH(CH3)2 | 0.8623 | 4.35 / 6.25172 | 6.43 ± 0.50 | 0.600 | 14.0 | |||
8p | 5-Cl | 3,4-Cl | (R)-CH(CH3)2 | 0.8614 | 4.35 / 6.25172 | 6.43 ± 0.50 | 0.600 | 14.0 | |||
8q | 5-Cl | 3,4-Cl | (S)-CH2C6H5 | 0.9485 | 5.14 / 6.74172 | 7.48 ± 0.51 | 0.600 | 29.0 | |||
8r | 5-Cl | 3,4-Cl | (R)-CH2C6H5 | 0.9408 | 5.14 / 6.74172 | 7.48 ± 0.51 | 0.600 | 29.0 | |||
GROUP 4 | 8s | 5-Cl | 4-Br | (S)-CH(CH3)2 | 0.6709 | 4.07 / 5.71856 | 5.76 ± 0.54 | 0.232 | 14.0 | ||
8t | 5-Cl | 4-Br | (R)-CH(CH3)2 | 0.6646 | 4.07 / 5.71856 | 5.76 ± 0.54 | 0.232 | 14.0 | |||
8u | 5-Cl | 4-Br | (S)-CH2C6H5 | 0.7779 | 4.86 / 6.20856 | 6.81 ± 0.55 | 0.232 | 29.0 | |||
8v | 5-Cl | 4-Br | (R)-CH2C6H5 | 0.7673 | 4.86 / 6.20856 | 6.81 ± 0.55 | 0.232 | 29.0 | |||
GROUP 5 | 9a | 4-Cl | 4-Cl | (S)-CH3 | 0.4934 | 2.91 / 4.64056 | 4.54 ± 0.47 | 0.227 | 4.7 | ||
9b | 4-Cl | 4-Cl | (R)-CH3 | 0.4921 | 2.91 / 4.64056 | 4.54 ± 0.47 | 0.227 | 4.7 | |||
9c | 4-Cl | 4-Cl | (S)-CH(CH3)2 | 0.6839 | 3.80 / 5.56856 | 5.41 ± 0.48 | 0.227 | 14.0 | |||
9d | 4-Cl | 4-Cl | (R)-CH(CH3)2 | 0.6832 | 3.80 / 5.56856 | 5.41 ± 0.48 | 0.227 | 14.0 | |||
9e | 4-Cl | 4-Cl | (S)-CH2C6H5 | 0.7540 | 4.58 / 6.05856 | 6.47 ± 0.49 | 0.227 | 29.0 | |||
9f | 4-Cl | 4-Cl | (R)-CH2C6H5 | 0.7479 | 4.58 / 6.05856 | 6.47 ± 0.49 | 0.227 | 29.0 | |||
GROUP 6 | 9g | 4-Cl | 4-Br | (R)-CH(CH3)2 | 0.7353 | 4.07 / 5.71856 | 5.65 ± 0.54 | 0.232 | 14.0 | ||
9h | 4-Cl | 4-CF3 | (S)-CH(CH3)2 | 0.7892 | 4.16 / 5.93176 | 5.46 ± 0.51 | 0.740 | 14.0 | |||
9i | 4-Cl | 4-CH3 | (S)-CH(CH3)2 | 0.5902 | 3.72 / 5.09696 | 4.91 ± 0.46 | -0.170 | 14.0 | |||
9j | 4-Cl | 4-OCH3 | (S)-CH(CH3)2 | 0.3623 | 3.11 / 4.67336 | 4.46 ± 0.48 | -0.270 | 14.0 |