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Chemical ID: 5994979
Chemical ID:
5994979
Name [?]:
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(2,6-dimethoxyphenyl)-methanone
SMILES [?]:
COc1cccc(c1C(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)Cl)OC
InChi [?]:
InChI=1/C22H22ClN3O4/c1-28-17-6-3-7-18(29-2)19(17)22(27)26-12-4-5-15(13-26)21-24-20(25-30-21)14-8-10-16(23)11-9-14/h3,6-11,15H,4-5,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,5,13,14,4,6,23,27,24,26,12,16,22,15,25,3,7,8,19,17,9,28,18,20,11,10,2,29,21/E:(1,2)(6,7)(8,9)(10,11)(17,18)(28,29)/rA:30cCOCCCCCCCONCCCCCCNCNOCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s15;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;s7;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6633 |
Area: | 648.284 |
Solvation: | -5.54382 |
Coulombic: | -44.5154 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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