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Chemical ID: 5996932

Chemical ID:

5996932

Name [?]:

2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butyl-pyrrolidine-1-carboxamide

SMILES [?]:

CCCCNC(=O)N1CCCC1c2nc(no2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C17H21BrN4O2/c1-2-3-10-19-17(23)22-11-4-5-14(22)16-20-15(21-24-16)12-6-8-13(18)9-7-12/h6-9,14H,2-5,10-11H2,1H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,2,3,10,11,19,23,20,22,4,9,18,21,12,15,13,6,24,5,14,16,8,7,17/E:(6,7)(8,9)/rA:24cCCCCNCONCCCCCNCNOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁BrN₄O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9273
Area:	578.135
Solvation:	-2.52604
Coulombic:	-44.2436

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	393.278
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.1
LogP (Chemaxon):	3.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value