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Chemical ID: 6000001
Chemical ID:
6000001
Name [?]:
N-allyl-N-[[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-3,3-dimethyl-butanamide
SMILES [?]:
CC(C)(C)CC(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C24H31BrN4O3/c1-5-13-28(20(30)15-24(2,3)4)16-21(31)29-14-7-6-8-19(29)23-26-22(27-32-23)17-9-11-18(25)12-10-17/h5,9-12,19H,1,6-8,13-16H2,2-4H3
InChi Info:
AuxInfo=1/0/N:11,1,3,4,10,18,17,19,27,31,28,30,9,16,5,12,26,29,20,6,13,23,21,2,32,22,24,8,15,7,14,25/E:(2,3,4)(9,10)(11,12)/rA:32cCCCCCCONCCCCCONCCCCCCNCNOCCCCCCBr/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s8;s12;d13;s13;s15;s16;s17;s18;s15s19;s20;d21;s22;d23;s21s24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31BrN4O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4367 |
Area: | 698.035 |
Solvation: | -4.0142 |
Coulombic: | -47.1067 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 503.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.33 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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