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Chemical ID: 6001730
Chemical ID:
6001730
Name [?]:
N-butyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H29N3O3/c1-6-7-12-24(14-19(25)22-18-13-15(2)27-23-18)20(26)16-8-10-17(11-9-16)21(3,4)5/h8-11,13H,6-7,12,14H2,1-5H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,25,26,27,2,3,19,23,20,22,4,11,6,12,18,21,10,7,16,24,9,14,5,8,17,13/E:(3,4,5)(8,9)(10,11)/rA:27nCCCCNCCONCCCONCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7026 |
Area: | 618.127 |
Solvation: | -3.75062 |
Coulombic: | -43.3235 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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