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Chemical ID: 5996639
Chemical ID:
5996639
Name [?]:
3,5,5-trimethyl-1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-hexan-1-one
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C22H31N3O2/c1-15-8-10-17(11-9-15)20-23-21(27-24-20)18-7-6-12-25(18)19(26)13-16(2)14-22(3,4)5/h8-11,16,18H,6-7,12-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,25,26,27,15,14,3,7,4,6,16,20,23,2,21,5,13,18,8,10,24,9,12,17,19,11/E:(3,4,5)(8,9)(10,11)/rA:27cCCCCCCCCNCONCCCCNCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;s21;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.673 |
Area: | 612.662 |
Solvation: | -2.64356 |
Coulombic: | -30.6305 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.501 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.33 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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