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Chemical ID: 6282818
Chemical ID:
6282818
Name [?]:
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc(o2)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C21H23N3O4/c1-21(2,3)14-8-6-13(7-9-14)18(25)22-20-24-23-19(28-20)16-11-10-15(26-4)12-17(16)27-5/h6-12H,1-5H3,(H,22,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,26,7,9,6,10,21,20,23,8,5,22,19,24,11,17,14,2,13,16,15,12,27,25,18/E:(1,2,3)(6,7)(8,9)/rA:28nCCCCCCCCCCCONCNNCOCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2481 |
Area: | 612.087 |
Solvation: | -5.05413 |
Coulombic: | -51.7285 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.0 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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