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Chemical ID: 5996706
Chemical ID:
5996706
Name [?]:
(4-ethylphenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
CCc1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C22H23N3O3/c1-3-15-6-8-17(9-7-15)22(26)25-14-4-5-19(25)21-23-20(24-28-21)16-10-12-18(27-2)13-11-16/h6-13,19H,3-5,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,13,14,4,8,5,7,22,26,23,25,12,3,21,6,24,15,18,16,9,17,19,11,10,27,20/E:(6,7)(8,9)(10,11)(12,13)/rA:28cCCCCCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2074 |
Area: | 605.939 |
Solvation: | -3.94107 |
Coulombic: | -38.7271 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 377.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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