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Chemical ID: 7097827
Chemical ID:
7097827
Name [?]:
2-ethyl-1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-butan-1-one
SMILES [?]:
CCC(CC)C(=O)N1CCCC(C1)c2nc(no2)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H27N3O3/c1-4-14(5-2)20(24)23-11-7-9-16(13-23)19-21-18(22-26-19)15-8-6-10-17(12-15)25-3/h6,8,10,12,14,16H,4-5,7,9,11,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,26,2,4,21,10,20,11,22,9,24,13,3,19,12,23,16,14,6,15,17,8,7,25,18/E:(1,2)(4,5)/rA:26cCCCCCCONCCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s8s12;s12;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O3 |
All Atoms: | 53 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0803 |
Area: | 593.579 |
Solvation: | -3.75919 |
Coulombic: | -36.1801 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 357.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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