ChemDB: Chemical Search
Download
Chemical ID: 5996590
Chemical ID:
5996590
Name [?]:
2-benzyloxy-1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-ethanone
SMILES [?]:
c1ccc(cc1)COCC(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C21H20BrN3O3/c22-17-10-8-16(9-11-17)20-23-21(28-24-20)18-7-4-12-25(18)19(26)14-27-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,15,23,27,24,26,13,7,9,4,22,25,16,10,19,17,28,18,20,12,11,8,21/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCOCCONCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4208 |
Area: | 634.124 |
Solvation: | -5.43227 |
Coulombic: | -38.3891 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.306 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|