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Chemical ID: 6002170
Chemical ID:
6002170
Name [?]:
4-butoxy-N-cyclohexyl-N-(isoxazol-3-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CC(=O)Nc2ccon2)C3CCCCC3
InChi [?]:
InChI=1/C22H29N3O4/c1-2-3-14-28-19-11-9-17(10-12-19)22(27)25(18-7-5-4-6-8-18)16-21(26)23-20-13-15-29-24-20/h9-13,15,18H,2-8,14,16H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,27,26,28,25,29,8,10,7,11,20,4,21,15,9,24,6,19,16,12,18,23,14,17,13,5,22/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCOCCCCCCCONCCONCCCONCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d19s22;s14;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5513 |
Area: | 638.104 |
Solvation: | -5.40135 |
Coulombic: | -49.3362 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 399.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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