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Chemical ID: 6001799
Chemical ID:
6001799
Name [?]:
4-butyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C20H27N3O3/c1-4-6-7-16-8-10-17(11-9-16)20(25)23(12-5-2)14-19(24)21-18-13-15(3)26-22-18/h8-11,13H,4-7,12,14H2,1-3H3,(H,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,16,26,2,15,3,4,6,10,7,9,14,22,17,23,5,8,21,18,11,20,25,13,19,12,24/E:(8,9)(10,11)/rA:26nCCCCCCCCCCCONCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13;s17;d18;s18;s20;s21;d22;s23;d21s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5291 |
Area: | 612.74 |
Solvation: | -3.78938 |
Coulombic: | -43.0905 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 357.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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