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Chemical ID: 5996804
Chemical ID:
5996804
Name [?]:
2-(4-chlorophenoxy)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-ethanone
SMILES [?]:
c1ccc(cc1)c2nc(on2)C3CCCN3C(=O)COc4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H18ClN3O3/c21-15-8-10-16(11-9-15)26-13-18(25)24-12-4-7-17(24)20-22-19(23-27-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,23,25,22,26,15,19,4,24,21,12,17,7,9,27,8,11,16,18,20,10/E:(2,3)(5,6)(8,9)(10,11)/rA:27cCCCCCCCNCONCCCCNCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2785 |
Area: | 606.816 |
Solvation: | -4.89189 |
Coulombic: | -37.8845 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.828 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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