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Chemical ID: 4782465
Chemical ID:
4782465
Name [?]:
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClN3O3/c1-27-18-8-4-16(5-9-18)21(26)25-12-10-15(11-13-25)20-23-19(24-28-20)14-2-6-17(22)7-3-14/h2-9,15H,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,27,5,7,24,26,4,8,13,15,12,16,22,14,6,25,3,19,17,9,28,18,20,11,10,2,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28nCOCCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5821 |
Area: | 620.972 |
Solvation: | -3.94221 |
Coulombic: | -37.8311 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.855 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.49 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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