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Chemical ID: 5996817
Chemical ID:
5996817
Name [?]:
(2,4-dimethoxyphenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-methanone
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)N2CCCC2c3nc(no3)c4ccccc4
InChi [?]:
InChI=1/C21H21N3O4/c1-26-15-10-11-16(18(13-15)27-2)21(25)24-12-6-9-17(24)20-22-19(23-28-20)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,25,27,15,24,28,16,4,5,14,8,23,3,6,17,7,20,18,11,19,21,13,12,2,9,22/E:(4,5)(7,8)/rA:28cCOCCCCCCOCCONCCCCCNCNOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16533 |
Area: | 593.487 |
Solvation: | -5.67184 |
Coulombic: | -44.2269 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.86 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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