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Chemical ID: 5988264
Chemical ID:
5988264
Name [?]:
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-3,3-dimethyl-butan-1-one
SMILES [?]:
CC(C)(C)CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)OC
InChi [?]:
InChI=1/C20H27N3O3/c1-20(2,3)13-17(24)23-12-6-5-7-16(23)19-21-18(22-26-19)14-8-10-15(25-4)11-9-14/h8-11,16H,5-7,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,26,11,10,12,20,24,21,23,9,5,19,22,13,6,16,14,2,15,17,8,7,25,18/E:(1,2,3)(8,9)(10,11)/rA:26cCCCCCCONCCCCCCNCNOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0563 |
Area: | 560.41 |
Solvation: | -3.95397 |
Coulombic: | -36.0512 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.52 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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