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Chemical ID: 6000074
Chemical ID:
6000074
Name [?]:
N-allyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C26H27ClN4O3/c1-3-14-30(26(33)19-12-10-18(2)11-13-19)17-23(32)31-15-5-4-9-22(31)25-28-24(29-34-25)20-7-6-8-21(27)16-20/h3,6-8,10-13,16,22H,1,4-5,9,14-15,17H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,20,19,30,29,31,21,3,7,4,6,11,18,33,14,2,5,28,32,22,15,25,23,8,34,24,26,10,17,16,9,27/E:(10,11)(12,13)/rA:34cCCCCCCCCONCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;s20;s17s21;s22;d23;s24;d25;s23s26;s25;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5716 |
Area: | 711.921 |
Solvation: | -4.22646 |
Coulombic: | -49.1769 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.97 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.37 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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