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Chemical ID: 6000158
Chemical ID:
6000158
Name [?]:
N-butyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-3-phenyl-prop-2-enamide
SMILES [?]:
CCCCN(CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl)C(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C28H31ClN4O3/c1-2-3-17-32(25(34)16-15-21-10-5-4-6-11-21)20-26(35)33-18-8-7-14-24(33)28-30-27(31-36-28)22-12-9-13-23(29)19-22/h4-6,9-13,15-16,19,24H,2-3,7-8,14,17-18,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,34,33,35,12,11,22,32,36,21,23,13,30,29,4,10,25,6,31,20,24,14,27,7,17,15,26,16,18,5,9,28,8,19/E:(5,6)(10,11)/rA:36cCCCCNCCONCCCCCCNCNOCCCCCCClCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;s5;d27;s27;w29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31ClN4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8389 |
Area: | 745.519 |
Solvation: | -4.79911 |
Coulombic: | -47.8716 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 507.024 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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