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Chemical ID: 6000094
Chemical ID:
6000094
Name [?]:
N-allyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-3,5-dimethoxy-benzamide
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)N(CC=C)CC(=O)N2CCCCC2c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C27H29ClN4O5/c1-4-11-31(27(34)19-14-21(35-2)16-22(15-19)36-3)17-24(33)32-12-6-5-10-23(32)26-29-25(30-37-26)18-8-7-9-20(28)13-18/h4,7-9,13-16,23H,1,5-6,10-12,17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:16,1,10,15,23,22,33,32,34,24,14,21,36,4,6,8,17,31,5,35,3,7,25,18,28,26,11,37,27,29,13,20,19,12,2,9,30/E:(2,3)(14,15)(21,22)(35,36)/rA:37cCOCCCCCCOCCONCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s13;s17;d18;s18;s20;s21;s22;s23;s20s24;s25;d26;s27;d28;s26s29;s28;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN4O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0494 |
Area: | 755.517 |
Solvation: | -6.83852 |
Coulombic: | -61.1165 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.996 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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