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Chemical ID: 5996610
Chemical ID:
5996610
Name [?]:
(4-butylphenyl)-[2-[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4cccc(c4)C
InChi [?]:
InChI=1/C24H27N3O2/c1-3-4-8-18-11-13-19(14-12-18)24(28)27-15-6-10-21(27)23-25-22(26-29-23)20-9-5-7-17(2)16-20/h5,7,9,11-14,16,21H,3-4,6,8,10,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,3,25,15,26,4,24,16,6,10,7,9,14,28,27,5,8,23,17,20,18,11,19,21,13,12,22/E:(11,12)(13,14)/rA:29cCCCCCCCCCCCONCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.528 |
Area: | 644.698 |
Solvation: | -2.58947 |
Coulombic: | -33.0899 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 389.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.5 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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