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Chemical ID: 5192923
Chemical ID:
5192923
Name [?]:
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC(C2)c3nc(no3)c4cccc(c4)OC
InChi [?]:
InChI=1/C25H29N3O3/c1-25(2,3)20-12-10-17(11-13-20)24(29)28-14-6-8-19(16-28)23-26-22(27-31-23)18-7-5-9-21(15-18)30-4/h5,7,9-13,15,19H,6,8,14,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,31,26,15,25,16,27,7,9,6,10,14,29,18,8,24,17,5,28,21,19,11,2,20,22,13,12,30,23/E:(1,2,3)(10,11)(12,13)/rA:31cCCCCCCCCCCCONCCCCCCNCNOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s17;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9473 |
Area: | 666.613 |
Solvation: | -3.71805 |
Coulombic: | -38.8343 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.68 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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