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Chemical ID: 5995001
Chemical ID:
5995001
Name [?]:
2-chloro-1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-phenyl-ethanone
SMILES [?]:
COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)C(c4ccccc4)Cl
InChi [?]:
InChI=1/C22H22ClN3O3/c1-28-17-11-7-10-16(14-17)20-24-21(29-25-20)18-12-5-6-13-26(18)22(27)19(23)15-8-3-2-4-9-15/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,16,17,5,24,28,6,4,15,18,8,23,7,3,14,22,9,11,20,29,10,13,19,21,2,12/E:(3,4)(8,9)/rA:29cCOCCCCCCCNCONCCCCCNCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7578 |
Area: | 615.995 |
Solvation: | -4.64212 |
Coulombic: | -38.2119 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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