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Chemical ID: 5988705
Chemical ID:
5988705
Name [?]:
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H20FN3O3/c1-27-17-11-7-15(8-12-17)21(26)25-13-3-2-4-18(25)20-23-19(24-28-20)14-5-9-16(22)10-6-14/h5-12,18H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,23,27,5,7,24,26,4,8,12,22,6,25,3,16,19,17,9,28,18,20,11,10,2,21/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCOCCCCCCCONCCCCCCNCNOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.29268 |
Area: | 568.256 |
Solvation: | -4.91371 |
Coulombic: | -41.1355 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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