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Chemical ID: 6000002
Chemical ID:
6000002
Name [?]:
N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br
InChi [?]:
InChI=1/C26H27BrN4O3/c1-3-15-30(26(33)21-9-5-4-8-18(21)2)17-23(32)31-16-7-6-10-22(31)25-28-24(29-34-25)19-11-13-20(27)14-12-19/h3-5,8-9,11-14,22H,1,6-7,10,15-17H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,4,5,20,19,3,6,21,29,33,30,32,11,18,14,2,28,31,7,22,15,25,23,8,34,24,26,10,17,16,9,27/E:(11,12)(13,14)/rA:34cCCCCCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27BrN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6505 |
Area: | 705.918 |
Solvation: | -3.99746 |
Coulombic: | -49.4734 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 523.422 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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