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Chemical ID: 6002517
Chemical ID:
6002517
Name [?]:
4-butyl-N-isopentyl-N-(isoxazol-3-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2ccon2
InChi [?]:
InChI=1/C21H29N3O3/c1-4-5-6-17-7-9-18(10-8-17)21(26)24(13-11-16(2)3)15-20(25)22-19-12-14-27-23-19/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,17,18,2,3,4,6,10,7,9,15,24,14,25,19,16,5,8,23,20,11,22,27,13,21,12,26/E:(2,3)(7,8)(9,10)/rA:27nCCCCCCCCCCCONCCCCCCCONCCCON/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;s23;d24;s25;d23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.728 |
Area: | 630.436 |
Solvation: | -4.03288 |
Coulombic: | -43.2011 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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