Chemical ID: 5996817

COc1ccc(c(c1)OC)C(=O)N2CCCC2c3nc(no3)c4ccccc4
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

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Descriptor Annotations

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