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Chemical ID: 5988553
Chemical ID:
5988553
Name [?]:
[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-(p-tolyl)methanone
SMILES [?]:
Cc1ccc(cc1)C(=O)N2CCCC(C2)c3nc(no3)c4ccccc4
InChi [?]:
InChI=1/C21H21N3O2/c1-15-9-11-17(12-10-15)21(25)24-13-5-8-18(14-24)20-22-19(23-26-20)16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,12,22,26,13,3,7,4,6,11,15,2,21,5,14,18,16,8,17,19,10,9,20/E:(3,4)(6,7)(9,10)(11,12)/rA:26cCCCCCCCCONCCCCCCNCNOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s14;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9223 |
Area: | 570.756 |
Solvation: | -2.3466 |
Coulombic: | -31.9903 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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