ChemDB: Chemical Search
Download
Chemical ID: 5996642
Chemical ID:
5996642
Name [?]:
2,2-diphenyl-1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-ethanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)C(c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C27H25N3O2/c1-19-14-16-22(17-15-19)25-28-26(32-29-25)23-13-8-18-30(23)27(31)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,30,23,25,29,31,15,22,26,28,32,14,3,7,4,6,16,2,21,27,5,13,20,8,10,18,9,12,17,19,11/E:(2,3)(4,5,6,7)(9,10,11,12)(14,15)(16,17)(20,21)/rA:32cCCCCCCCCNCONCCCCNCOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7634 |
Area: | 640.523 |
Solvation: | -3.24972 |
Coulombic: | -33.2511 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.506 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.85 |
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 |
---|