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Chemical ID: 5999991
Chemical ID:
5999991
Name [?]:
N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-2-methyl-propanamide
SMILES [?]:
CC(C)C(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H27BrN4O3/c1-4-12-26(22(29)15(2)3)14-19(28)27-13-6-5-7-18(27)21-24-20(25-30-21)16-8-10-17(23)11-9-16/h4,8-11,15,18H,1,5-7,12-14H2,2-3H3
InChi Info:
AuxInfo=1/0/N:9,1,3,8,16,15,17,25,29,26,28,7,14,10,2,24,27,18,11,21,19,4,30,20,22,6,13,12,5,23/E:(2,3)(8,9)(10,11)/rA:30cCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s2;d4;s4;s6;s7;d8;s6;s10;d11;s11;s13;s14;s15;s16;s13s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27BrN4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2281 |
Area: | 651.404 |
Solvation: | -4.05701 |
Coulombic: | -46.6942 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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