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Chemical ID: 5996806
Chemical ID:
5996806
Name [?]:
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccccc4
InChi [?]:
InChI=1/C23H25N3O2/c1-23(2,3)18-13-11-17(12-14-18)22(27)26-15-7-10-19(26)21-24-20(25-28-21)16-8-5-4-6-9-16/h4-6,8-9,11-14,19H,7,10,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,26,25,27,15,24,28,16,7,9,6,10,14,23,8,5,17,20,18,11,2,19,21,13,12,22/E:(1,2,3)(5,6)(8,9)(11,12)(13,14)/rA:28cCCCCCCCCCCCONCCCCCNCNOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5169 |
Area: | 603.477 |
Solvation: | -2.56998 |
Coulombic: | -33.2087 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 375.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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