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Chemical ID: 5987988

c1ccc(cc1)OCC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br

Chemical ID:

5987988

Name [?]:

1-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-2-phenoxy-ethanone

SMILES [?]:

c1ccc(cc1)OCC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C21H20BrN3O3/c22-16-11-9-15(10-12-16)20-23-21(28-24-20)18-8-4-5-13-25(18)19(26)14-27-17-6-2-1-3-7-17/h1-3,6-7,9-12,18H,4-5,8,13-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,13,3,5,15,23,27,24,26,12,8,22,25,4,16,9,19,17,28,18,20,11,10,7,21/E:(2,3)(6,7)(9,10)(11,12)/rA:28cCCCCCCOCCONCCCCCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀BrN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1153
Area:	605.547
Solvation:	-5.02334
Coulombic:	-37.4133

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	442.306
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.86
LogP (Chemaxon):	4.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value