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Chemical ID: 5996688
Chemical ID:
5996688
Name [?]:
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(o-tolyl)methanone
SMILES [?]:
Cc1ccccc1C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H21N3O3/c1-14-6-3-4-7-17(14)21(25)24-13-5-8-18(24)20-22-19(23-27-20)15-9-11-16(26-2)12-10-15/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,4,5,12,3,6,13,21,25,22,24,11,2,20,23,7,14,17,15,8,16,18,10,9,26,19/E:(9,10)(11,12)/rA:27cCCCCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s10s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4885 |
Area: | 574.857 |
Solvation: | -3.88293 |
Coulombic: | -38.6238 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.41 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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