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Chemical ID: 5997551
Chemical ID:
5997551
Name [?]:
N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-N-methyl-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N(C)CC(=O)N2CCCCC2c3nc(no3)c4cccc(c4)Cl
InChi [?]:
InChI=1/C27H31ClN4O3/c1-27(2,3)20-13-11-18(12-14-20)26(34)31(4)17-23(33)32-15-6-5-10-22(32)25-29-24(30-35-25)19-8-7-9-21(28)16-19/h7-9,11-14,16,22H,5-6,10,15,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,21,20,31,30,32,22,7,9,6,10,19,34,15,8,29,5,33,23,16,26,24,11,2,35,25,27,13,18,17,12,28/E:(1,2,3)(11,12)(13,14)/rA:35cCCCCCCCCCCCONCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s13;s15;d16;s16;s18;s19;s20;s21;s18s22;s23;d24;s25;d26;s24s27;s26;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31ClN4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8912 |
Area: | 724.617 |
Solvation: | -4.2242 |
Coulombic: | -48.1696 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 495.013 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.14 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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