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Chemical ID: 5988740
Chemical ID:
5988740
Name [?]:
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(2-methoxyphenyl)-methanone
SMILES [?]:
COc1ccccc1C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H20FN3O3/c1-27-18-8-3-2-6-16(18)21(26)25-13-5-4-7-17(25)20-23-19(24-28-20)14-9-11-15(22)12-10-14/h2-3,6,8-12,17H,4-5,7,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,14,13,7,15,4,23,27,24,26,12,22,25,8,16,3,19,17,9,28,18,20,11,10,2,21/E:(9,10)(11,12)/rA:28cCOCCCCCCCONCCCCCCNCNOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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: | 8.20505 |
Area: | 561.712 |
Solvation: | -5.83776 |
Coulombic: | -40.234 |
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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