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Chemical ID: 5988091
Chemical ID:
5988091
Name [?]:
2-(4-chlorophenoxy)-1-[2-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-ethanone
SMILES [?]:
Cc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)COc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H22ClN3O3/c1-15-5-4-6-16(13-15)21-24-22(29-25-21)19-7-2-3-12-26(19)20(27)14-28-18-10-8-17(23)9-11-18/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,4,3,5,14,25,27,24,28,17,7,21,2,6,26,23,13,19,8,10,29,9,12,18,20,22,11/E:(8,9)(10,11)/rA:29cCCCCCCCCNCONCCCCCNCOCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6607 |
Area: | 631.563 |
Solvation: | -5.12834 |
Coulombic: | -37.3004 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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