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3-[5-(4-fluorophenyl)-1,5-dioxopentyl]-4-phenyl-(4S)-2-oxazolidinone |
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ID: B184432 CAS:189028-93-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)OC[C@@H]1c1ccccc1)C(=O)CCCC(=O)c1ccc(cc1)F FORMULA: C20H18FNO4
MASS: 355.3596
EXACT MASS: 355.1219863
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 C 6
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N 1 0.0000
C 2 0.7387 0.0000
C 3 0.7413 1.1985 0.0000
C 4 0.7354 1.3142 1.3141 0.0000
O 5 1.2004 0.7402 1.2049 1.9132 0.0000
C 6 1.2004 1.1950 0.7485 1.9140 0.7391 0.0000
O 7 1.3190 0.7445 1.9193 1.6056 1.3222 1.9168
C 8 3.2329 3.8880 3.4666 2.5750 4.4295 4.2106
C 9 3.8542 4.5400 3.9955 3.2390 5.0346 4.7439
O 10 1.2843 1.5472 1.9840 0.7458 2.2683 2.4703
C 11 1.3255 1.9200 0.7433 1.6124 1.9251 1.3302
O 12 3.3996 3.9731 3.7698 2.6814 4.5933 4.4890
C 13 4.5139 5.1753 4.7034 3.8625 5.7066 5.4516
C 14 3.9289 4.6522 3.9293 3.4091 5.0557 4.6642
C 15 5.1938 5.9088 5.2126 4.6395 6.3336 5.9471
C 16 5.1375 5.8213 5.2615 4.5167 6.3165 6.0086
C 17 4.6415 5.3709 4.5925 4.1451 5.7446 5.3142
F 18 5.8982 6.6204 5.8761 5.3652 7.0194 6.6005
C 19 1.2875 1.9866 1.5454 0.7504 2.4739 2.2727
C 20 1.9588 2.6008 2.2825 1.2875 3.1591 3.0056
C 21 2.5667 3.2567 2.7394 1.9661 3.7490 3.4866
C 22 1.5483 2.2659 1.2790 1.4763 2.4706 1.9870
C 23 1.9872 2.4686 1.2848 2.3518 2.2715 1.5530
C 24 2.6052 3.1579 1.9596 2.8339 3.0078 2.2932
C 25 2.2914 3.0050 1.9581 2.1676 3.1629 2.6083
C 26 2.7328 3.3882 2.2271 2.7639 3.3930 2.7370
O 7 C 8 C 9 O 10 C 11 O 12
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O 7 0.0000
C 8 4.0922 0.0000
C 9 4.7938 0.7432 0.0000
O 10 1.4691 2.6780 3.4038 0.0000
C 11 2.6130 3.1708 3.5944 2.3559 0.0000
O 12 4.0423 0.7375 1.2822 2.5750 3.6029 0.0000
C 13 5.3676 1.2875 0.7426 3.9321 4.3283 1.4843
C 14 5.0105 1.2951 0.7500 3.7196 3.4124 1.9686
C 15 6.2259 2.2296 1.4864 4.8711 4.6866 2.6755
C 16 6.0542 1.9628 1.2833 4.6364 4.8186 2.2239
C 17 5.7489 1.9768 1.2972 4.4664 4.0262 2.5794
F 18 6.9584 2.9800 2.2368 5.6162 5.3134 3.4081
C 19 2.3535 1.9604 2.5667 1.2935 1.4735 2.2249
C 20 2.8297 1.2875 1.9653 1.4864 2.1593 1.4874
C 21 3.5481 0.7468 1.2875 2.2296 2.4240 1.2885
C 22 2.8551 2.4557 2.8583 2.1868 0.7366 2.9349
C 23 3.2007 3.7169 4.0430 3.0926 0.7430 4.2206
C 24 3.8743 3.6714 3.8642 3.5776 1.2808 4.2666
C 25 3.5974 2.3901 2.6021 2.8359 1.2790 3.0047
C 26 4.0502 3.0691 3.1822 3.4735 1.4838 3.7157
C 13 C 14 C 15 C 16 C 17 F 18
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C 13 0.0000
C 14 1.2900 0.0000
C 15 1.2859 1.2833 0.0000
C 16 0.7396 1.4822 0.7417 0.0000
C 17 1.4917 0.7468 0.7396 1.2859 0.0000
F 18 1.9705 1.9693 0.7504 1.2921 1.2875 0.0000
C 19 3.2329 2.6752 3.9232 3.8500 3.4052 4.6395
C 20 2.5750 2.2333 3.4038 3.2353 2.9800 4.1435
C 21 1.9678 1.4900 2.6780 2.5708 2.2368 3.4116
C 22 3.5933 2.6905 3.9701 4.0837 3.3275 4.6143
C 23 4.7856 3.7395 4.9720 5.2010 4.2680 5.5368
C 24 4.5980 3.4389 4.5991 4.9211 3.8699 5.0990
C 25 3.3421 2.2560 3.4930 3.7226 2.7997 4.0794
C 26 3.9052 2.7126 3.8542 4.1936 3.1235 4.3527
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 0.7375 0.0000
C 21 1.2792 0.7432 0.0000
C 22 1.0063 1.5626 1.7113 0.0000
C 23 2.1839 2.8294 2.9806 1.2862 0.0000
C 24 2.4866 3.0143 2.9810 1.4833 0.7405 0.0000
C 25 1.5625 1.8815 1.7164 0.7433 1.4837 1.2831
C 26 2.2435 2.6193 2.4322 1.2887 1.2912 0.7472
C 25 C 26
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C 25 0.0000
C 26 0.7404 0.0000
ATOMIC CHARGES
N 1 -0.1896833408
C 2 0.4110907764
C 3 0.1517161117
C 4 0.2341729637
O 5 -0.4320538629
C 6 0.2347647192
O 7 -0.2257523313
C 8 0.1730513846
C 9 0.0348427159
O 10 -0.2743648491
C 11 -0.0001179541
O 12 -0.2913387081
C 13 0.0051451470
C 14 0.0051451470
C 15 0.1401460842
C 16 0.0297282899
C 17 0.0297282899
F 18 -0.2041718297
C 19 0.0862491361
C 20 0.0176882573
C 21 0.0696587500
C 22 -0.0025449489
C 23 -0.0025449489
C 24 -0.0002681655
C 25 -0.0002681655
C 26 -0.0000186681
BOND ANGLES
11 3 1 Car C3 Nam 126.467
5 6 3 O3 C3 C3 108.185
6 3 1 C3 C3 Nam 107.367
6 3 11 C3 C3 Car 126.166
1 3 11 Nam C3 Car 126.467
15 16 13 Car Car Car 120.466
16 13 9 Car Car Car 119.946
26 25 22 Car Car Car 120.584
25 22 11 Car Car Car 119.596
3 6 5 C3 C3 O3 108.185
6 5 2 C3 O3 C2 107.762
22 25 26 Car Car Car 120.584
25 26 24 Car Car Car 119.215
13 16 15 Car Car Car 120.466
16 15 17 Car Car Car 120.466
TORSION ANGLES
5 2 1 3 0.026
5 2 1 4 179.974
7 2 1 3 179.974
7 2 1 4 0.026
6 3 1 2 0.026
6 3 1 4 179.974
11 3 1 2 179.974
11 3 1 4 0.026
10 4 1 2 0.026
10 4 1 3 179.974
19 4 1 2 179.974
19 4 1 3 0.026
6 5 2 1 0.026
6 5 2 7 179.974
5 6 3 1 0.026
5 6 3 11 179.974
9 8 21 20 179.974
12 8 21 20 0.026
13 9 8 21 179.974
13 9 8 12 0.026
14 9 8 21 0.026
14 9 8 12 179.974
1 3 11 22 0.026
1 3 11 23 179.974
6 3 11 22 179.974
6 3 11 23 0.026
16 13 9 8 179.974
16 13 9 14 0.026
17 14 9 8 179.974
17 14 9 13 0.026
18 15 17 14 179.974
16 15 17 14 0.026
15 16 13 9 0.026
15 17 14 9 0.026
20 19 4 1 179.974
20 19 4 10 0.026
21 20 19 4 179.974
8 21 20 19 179.974
25 22 11 3 179.974
25 22 11 23 0.026
24 23 11 3 179.974
24 23 11 22 0.026
26 24 23 11 0.026
26 25 22 11 0.026
25 26 24 23 0.026
3 6 5 2 0.026
22 25 26 24 0.026
13 16 15 17 0.026
13 16 15 18 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
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