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Chemical ID: 5988498
Chemical ID:
5988498
Name [?]:
2-benzyloxy-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-ethanone
SMILES [?]:
c1ccc(cc1)COCC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H22ClN3O3/c23-18-11-9-17(10-12-18)21-24-22(29-25-21)19-8-4-5-13-26(19)20(27)15-28-14-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,14,3,5,16,24,28,25,27,13,7,9,4,23,26,17,10,20,18,29,19,21,12,11,8,22/E:(2,3)(6,7)(9,10)(11,12)/rA:29cCCCCCCCOCCONCCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;d18;s19;d20;s18s21;s20;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: | 10.4298 |
Area: | 644.981 |
Solvation: | -5.69478 |
Coulombic: | -38.3616 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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