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Chemical ID: 6001841
Chemical ID:
6001841
Name [?]:
4-ethyl-N-hexyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)CC
InChi [?]:
InChI=1/C21H29N3O3/c1-4-6-7-8-13-24(15-20(25)22-19-14-16(3)27-23-19)21(26)18-11-9-17(5-2)10-12-18/h9-12,14H,4-8,13,15H2,1-3H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,27,17,2,26,3,4,5,22,24,21,25,6,13,8,14,23,20,12,9,18,11,16,7,10,19,15/E:(9,10)(11,12)/rA:27nCCCCCCNCCONCCCONCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1561 |
Area: | 636.947 |
Solvation: | -3.7676 |
Coulombic: | -43.4032 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 371.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.98 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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