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Chemical ID: 6000114
Chemical ID:
6000114
Name [?]:
N-butyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]benzamide
SMILES [?]:
CCCCN(CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl)C(=O)c4ccccc4
InChi [?]:
InChI=1/C26H29ClN4O3/c1-2-3-15-30(26(33)19-10-5-4-6-11-19)18-23(32)31-16-8-7-14-22(31)25-28-24(29-34-25)20-12-9-13-21(27)17-20/h4-6,9-13,17,22H,2-3,7-8,14-16,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,32,31,33,12,11,22,30,34,21,23,13,4,10,25,6,29,20,24,14,7,17,15,27,26,16,18,5,9,8,28,19/E:(5,6)(10,11)/rA:34cCCCCNCCONCCCCCCNCNOCCCCCCClCOCCCCCC/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;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5393 |
Area: | 707.075 |
Solvation: | -4.13761 |
Coulombic: | -48.6693 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.986 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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