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Chemical ID: 5859469
Chemical ID:
5859469
Name [?]:
N-[1-[(4-benzyloxyphenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-4-chloro-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)OCc2ccccc2)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H26ClN3O3/c1-18(2)24(29-25(31)21-10-12-22(27)13-11-21)26(32)30-28-16-19-8-14-23(15-9-19)33-17-20-6-4-3-5-7-20/h3-16,18,24H,17H2,1-2H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,3,21,20,22,19,23,11,15,28,32,29,31,12,14,9,17,2,10,18,27,30,13,4,25,5,33,8,24,7,26,6,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCONNCCCCCCCOCCCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s4;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26ClN3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1656 |
Area: | 737.981 |
Solvation: | -5.28387 |
Coulombic: | -52.0079 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 463.956 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.59 |
LogP (Chemaxon): | 5.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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