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Chemical ID: 5988859
Chemical ID:
5988859
Name [?]:
(2-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccccc4Br
InChi [?]:
InChI=1/C21H20BrN3O3/c1-27-15-8-6-7-14(13-15)19-23-20(28-24-19)18-11-4-5-12-25(18)21(26)16-9-2-3-10-17(16)22/h2-3,6-10,13,18H,4-5,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,16,17,5,6,4,23,26,15,18,8,7,3,22,27,14,9,11,20,28,10,13,19,21,2,12/rA:28cCOCCCCCCCNCONCCCCCNCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.183 |
Area: | 582.661 |
Solvation: | -4.38349 |
Coulombic: | -37.6757 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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