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Chemical ID: 5996698
Chemical ID:
5996698
Name [?]:
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)-methanone
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C25H29N3O3/c1-3-4-5-7-18-9-11-20(12-10-18)25(29)28-17-6-8-22(28)24-26-23(27-31-24)19-13-15-21(30-2)16-14-19/h9-16,22H,3-8,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,3,4,16,5,17,7,11,8,10,25,29,26,28,15,6,24,9,27,18,21,19,12,20,22,14,13,30,23/E:(9,10)(11,12)(13,14)(15,16)/rA:31cCCCCCCCCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s14s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2286 |
Area: | 687.023 |
Solvation: | -3.94699 |
Coulombic: | -39.6756 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.55 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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