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Chemical ID: 7097868
Chemical ID:
7097868
Name [?]:
[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC(C2)c3nc(no3)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C26H31N3O4/c1-26(2,3)20-11-8-17(9-12-20)25(30)29-14-6-7-19(16-29)24-27-23(28-33-24)18-10-13-21(31-4)22(15-18)32-5/h8-13,15,19H,6-7,14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,31,15,16,7,9,25,6,10,26,14,29,18,8,24,17,5,27,28,21,19,11,2,20,22,13,12,32,30,23/E:(1,2,3)(8,9)(11,12)/rA:33cCCCCCCCCCCCONCCCCCCNCNOCCCCCCOCOC/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;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O4 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.729 |
Area: | 702.23 |
Solvation: | -5.82675 |
Coulombic: | -44.8362 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.542 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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