|
3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate |
|
|
|
ID: API-29012 CAS:103094-30-0 Supplier:APIchem SMILES:C1(=C(NC(=C(C1c1c(Cl)cccc1)C(=O)OCC)COCC(OCC)OCC)C)C(=O)OC ChemMol.com FORMULA: C24H32ClNO7
MASS: 481.9664
EXACT MASS: 481.1867300
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
------------------------------------------------------------------
C 1 0.0000
C 2 1.2885 0.0000
C 3 0.7391 0.7458 0.0000
C 4 1.4792 0.7426 1.2822 0.0000
C 5 0.7468 1.4910 1.2875 1.2813 0.0000
N 6 1.2822 1.2875 1.4807 0.7391 0.7375 0.0000
C 7 0.7458 1.9715 1.2885 2.2250 1.2894 1.9619
C 8 1.9638 0.7391 1.2885 1.2875 2.2301 1.9637
C 9 1.2875 1.2894 0.7468 1.9646 1.9709 2.2275
C 10 1.9596 1.4771 1.2833 2.2197 2.5708 2.6688
O 11 2.2342 1.2875 1.4951 1.9678 2.6865 2.5750
O 12 1.2935 2.5820 1.9673 2.6800 1.4958 2.2333
C 13 2.2250 1.2864 1.9646 0.7458 1.9609 1.2843
C 14 3.7167 2.6801 3.4078 2.2375 3.4067 2.6851
O 15 1.2915 2.2333 1.4875 2.6770 1.9736 2.5737
O 16 2.5728 1.2843 1.9687 1.4879 2.6789 2.2270
C 17 1.2875 2.2342 1.9637 1.9638 0.7432 1.2885
O 18 2.6760 1.9646 2.5716 1.2894 2.2250 1.4875
Cl 19 2.6683 1.9547 1.9588 2.6700 3.2320 3.2270
O 20 4.4625 3.4093 4.1432 2.9833 4.1408 3.4133
O 21 3.5996 2.4138 3.1595 2.1705 3.4370 2.7727
C 22 1.4829 1.9659 1.2859 2.5681 2.2296 2.6726
C 23 3.4012 2.5722 3.2367 1.9686 2.9667 2.2292
C 24 2.5667 2.2203 1.9612 2.9629 3.2353 3.3946
C 25 3.2359 1.9610 2.5748 2.2305 3.4040 2.9696
C 26 5.0168 3.8765 4.6219 3.5492 4.7629 4.0504
C 27 4.1275 2.8722 3.6005 2.7748 4.0560 3.4313
C 28 1.9686 2.9750 2.2292 3.4012 2.5794 3.2367
C 29 2.2203 2.5675 1.9592 3.2276 2.9671 3.3929
C 30 5.7548 4.6180 5.3634 4.2839 5.4843 4.7649
C 31 3.8628 2.5743 3.2450 2.6845 3.9338 3.4059
C 32 4.8621 3.6090 4.3364 3.4920 4.7710 4.1270
C 33 2.6740 2.6726 2.2255 3.3964 3.4038 3.7062
C 7 C 8 C 9 C 10 O 11 O 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.5769 0.0000
C 9 1.4910 1.4875 0.0000
C 10 2.2305 1.2801 0.7396 0.0000
O 11 2.6906 0.7426 1.2956 0.7459 0.0000
O 12 0.7396 3.2425 2.2305 2.9701 3.4148 0.0000
C 13 2.9708 1.4879 2.5757 2.6726 2.2305 3.4084
C 14 4.4626 2.5753 3.9358 3.8554 3.2359 4.8827
O 15 0.7504 2.6800 1.2864 1.9646 2.5820 1.2875
O 16 3.2428 0.7458 2.2333 1.9632 1.2864 3.8663
C 17 1.4807 2.9733 2.5750 3.2334 3.4115 1.2915
O 18 3.4037 2.2275 3.2392 3.3960 2.9701 3.7208
Cl 19 2.9675 1.4792 1.4766 0.7370 0.7368 3.7071
O 20 5.2084 3.2443 4.6479 4.5185 3.8616 5.6225
O 21 4.3340 2.1217 3.5771 3.3771 2.6982 4.8450
C 22 1.2875 2.2292 0.7417 1.2900 1.9754 1.9604
C 23 4.1350 2.6785 3.8616 3.9237 3.4027 4.4625
C 24 2.6785 1.9592 1.2792 0.7432 1.2853 3.3997
C 25 3.8633 1.2864 2.6800 2.2250 1.4792 4.5228
C 26 5.7596 3.5876 5.0512 4.8234 4.1187 6.2227
C 27 4.8394 2.4139 3.9010 3.5676 2.8356 5.4045
C 28 1.2900 3.4051 1.9648 2.5743 3.2466 1.4822
C 29 1.9612 2.6741 1.2781 1.4875 2.2334 2.5625
C 30 6.4983 4.3157 5.7858 5.5380 4.8231 6.9522
C 31 4.5270 1.9713 3.4125 2.9750 2.2292 5.1563
C 32 5.5758 3.1367 4.6207 4.2530 3.5118 6.1361
C 33 2.5750 2.5681 1.4787 1.2879 1.9659 3.2338
C 13 C 14 O 15 O 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4918 0.0000
O 15 3.4060 4.8777 0.0000
O 16 1.2875 1.9623 3.4084 0.0000
C 17 2.5728 3.9389 2.2311 3.4063 0.0000
O 18 0.7396 1.2921 3.9332 1.9612 2.6810 0.0000
Cl 19 2.9671 3.9278 2.6699 1.9655 3.9226 3.7067
O 20 2.2375 0.7458 5.6182 2.5753 4.6492 1.9727
O 21 1.4885 0.7378 4.6466 1.4165 4.0611 1.6468
C 22 3.2367 4.6417 0.7375 2.9750 2.6740 3.8575
C 23 1.2859 0.7504 4.6411 2.2255 3.4051 0.7417
C 24 3.3991 4.5142 2.2233 2.5716 3.8542 4.1283
C 25 1.9678 2.2260 3.9321 0.7426 4.1373 2.5708
C 26 2.8143 1.3750 6.1091 2.8625 5.3124 2.6610
C 27 2.1580 1.3695 5.0659 1.6688 4.7153 2.3878
C 28 4.1363 5.6136 0.7417 4.1395 2.6785 4.6399
C 29 3.8538 5.1972 1.2750 3.4037 3.3946 4.5107
C 30 3.5452 2.0799 6.8507 3.5836 6.0141 3.3425
C 31 2.2326 1.9571 4.6468 1.2900 4.6441 2.6757
C 32 2.8441 1.7825 5.7986 2.3946 5.4149 2.9729
C 33 3.9265 5.1433 1.9604 3.2367 3.9265 4.6328
Cl 19 O 20 O 21 C 22 C 23 C 24
------------------------------------------------------------------
Cl 19 0.0000
O 20 4.5211 0.0000
O 21 3.3456 1.1775 0.0000
C 22 1.9610 5.3632 4.3102 0.0000
C 23 4.1310 1.2956 1.3748 4.5166 0.0000
C 24 0.7375 5.1469 3.9825 1.4859 4.6328 0.0000
C 25 1.9659 2.6813 1.5268 3.4059 2.6780 2.6751
C 26 4.7153 0.7425 1.4745 5.7847 2.0222 5.3906
C 27 3.3796 1.4734 0.7426 4.6427 2.0823 4.0780
C 28 3.2309 6.3554 5.3883 1.2843 5.3571 2.6758
C 29 1.9609 5.8977 4.7952 0.7375 5.1397 1.2885
C 30 5.3945 1.3712 2.2122 6.5210 2.6610 6.0844
C 31 2.6872 2.2239 1.2221 4.1443 2.5708 3.4086
C 32 4.0030 1.5523 1.3635 5.3617 2.5329 4.7205
C 33 1.4792 5.8028 4.6532 1.2875 5.1944 0.7417
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 2.7727 0.0000
C 27 1.4165 1.3767 0.0000
C 28 4.6400 6.8507 5.8013 0.0000
C 29 3.7126 6.2611 5.0417 1.4787 0.0000
C 30 3.4340 0.7417 2.0176 7.5923 6.9866 0.0000
C 31 0.7500 2.1580 0.7867 5.3641 4.4625 2.7656
C 32 2.0471 1.0904 0.7368 6.5325 5.7359 1.5191
C 33 3.4004 6.0844 4.7922 2.2270 0.7483 6.7883
C 31 C 32 C 33
---------------------------------
C 31 0.0000
C 32 1.3170 0.0000
C 33 4.1398 5.4476 0.0000
ATOMIC CHARGES
C 1 0.0726069979
C 2 0.0750121832
C 3 0.0822406168
C 4 0.0803714804
C 5 0.0510904195
N 6 -0.2187531219
C 7 0.3388686599
C 8 0.3388324015
C 9 -0.0032488755
C 10 0.0543117944
O 11 -0.2451918797
O 12 -0.2451913858
C 13 0.1850124302
C 14 0.2660186780
O 15 -0.4415084767
O 16 -0.4456132338
C 17 0.0491155909
O 18 -0.3422351825
Cl 19 -0.0825521725
O 20 -0.3286492225
O 21 -0.3286492225
C 22 -0.0027929118
C 23 0.2036993556
C 24 0.0110958974
C 25 0.2088842858
C 26 0.1449601178
C 27 0.1449601178
C 28 0.2559409213
C 29 -0.0002490384
C 30 0.0347425106
C 31 0.0512818423
C 32 0.0347425106
C 33 0.0008459118
BOND ANGLES
2 4 6 C2 C2 Npl 120.665
4 6 5 C2 Npl C2 120.391
24 33 29 Car Car Car 119.703
33 29 22 Car Car Car 120.113
6 4 2 Npl C2 C2 120.665
4 2 3 C2 C2 C3 118.951
29 33 24 Car Car Car 119.703
33 24 10 Car Car Car 120.301
TORSION ANGLES
8 2 3 1 179.974
8 2 3 9 0.026
4 2 3 1 0.026
4 2 3 9 179.974
2 3 1 5 0.026
2 3 1 7 179.974
9 3 1 5 179.974
9 3 1 7 0.026
13 4 6 5 179.974
2 4 6 5 0.026
6 5 1 3 0.026
6 5 1 7 179.974
17 5 1 3 179.974
17 5 1 7 0.026
4 6 5 1 0.026
4 6 5 17 179.974
12 7 1 3 179.974
12 7 1 5 0.026
15 7 1 3 0.026
15 7 1 5 179.974
11 8 2 3 0.026
11 8 2 4 179.974
16 8 2 3 179.974
16 8 2 4 0.026
10 9 3 2 0.026
10 9 3 1 179.974
22 9 3 2 179.974
22 9 3 1 0.026
19 10 9 3 179.974
19 10 9 22 0.026
24 10 9 3 179.974
24 10 9 22 0.026
18 13 4 6 0.026
18 13 4 2 179.974
20 14 23 18 179.974
21 14 23 18 0.026
28 15 7 1 179.974
28 15 7 12 0.026
25 16 8 2 179.974
25 16 8 11 0.026
23 18 13 4 179.974
26 20 14 23 179.974
26 20 14 21 0.026
27 21 14 23 179.974
27 21 14 20 0.026
29 22 9 3 179.974
29 22 9 10 0.026
14 23 18 13 0.026
33 24 10 9 0.026
33 24 10 19 179.974
31 25 16 8 179.974
30 26 20 14 179.974
32 27 21 14 0.026
33 29 22 9 0.026
24 33 29 22 0.026
6 4 2 3 0.026
6 4 2 8 179.974
13 4 2 3 179.974
13 4 2 8 0.026
29 33 24 10 0.026
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 14 is chiral: counterclockwise
|