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Chemical ID: 5996663
Chemical ID:
5996663
Name [?]:
1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]heptan-1-one
SMILES [?]:
CCCCCCC(=O)N1CCCC1c2nc(no2)c3ccc(cc3)C
InChi [?]:
InChI=1/C20H27N3O2/c1-3-4-5-6-9-18(24)23-14-7-8-17(23)20-21-19(22-25-20)16-12-10-15(2)11-13-16/h10-13,17H,3-9,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,3,4,5,11,12,6,21,23,20,24,10,22,19,13,7,16,14,15,17,9,8,18/E:(10,11)(12,13)/rA:25cCCCCCCCONCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H27N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2245 |
Area: | 596.268 |
Solvation: | -2.68219 |
Coulombic: | -30.1992 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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