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Chemical ID: 5996905
Chemical ID:
5996905
Name [?]:
2-ethyl-1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-hexan-1-one
SMILES [?]:
CCCCC(CC)C(=O)N1CCCC1c2nc(no2)c3cccc(c3)OC
InChi [?]:
InChI=1/C21H29N3O3/c1-4-6-9-15(5-2)21(25)24-13-8-12-18(24)20-22-19(23-27-20)16-10-7-11-17(14-16)26-3/h7,10-11,14-15,18H,4-6,8-9,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,27,2,6,3,22,12,4,21,23,13,11,25,5,20,24,14,17,15,8,16,18,10,9,26,19/rA:27cCCCCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s10s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4312 |
Area: | 615.095 |
Solvation: | -3.94621 |
Coulombic: | -37.1597 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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