ChemDB: Chemical Search
Download
Chemical ID: 5996759
Chemical ID:
5996759
Name [?]:
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H24ClN3O2/c1-23(2,3)17-10-6-16(7-11-17)22(28)27-14-4-5-19(27)21-25-20(26-29-21)15-8-12-18(24)13-9-15/h6-13,19H,4-5,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,16,7,9,24,28,6,10,25,27,14,23,8,5,26,17,20,18,11,2,29,19,21,13,12,22/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/rA:29cCCCCCCCCCCCONCCCCCNCNOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24ClN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4104 |
Area: | 639.411 |
Solvation: | -2.57493 |
Coulombic: | -33.1715 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.908 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.47 |
LogP (Chemaxon): | 5.63 |
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 |
---|