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Chemical ID: 5988904
Chemical ID:
5988904
Name [?]:
(4-butylphenyl)-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4cccc(c4)OC
InChi [?]:
InChI=1/C25H29N3O3/c1-3-4-6-18-9-11-20(12-10-18)25(29)28-15-13-19(14-16-28)24-26-23(27-31-24)21-7-5-8-22(17-21)30-2/h5,7-12,17,19H,3-4,6,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,3,26,4,25,27,6,10,7,9,15,17,14,18,29,5,16,8,24,28,21,19,11,20,22,13,12,30,23/E:(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCONCCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2549 |
Area: | 689.573 |
Solvation: | -3.98444 |
Coulombic: | -38.5786 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.91 |
LogP (Chemaxon): | 4.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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