ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5997005

Chemical ID:

5997005

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C18H24N4O2/c1-3-4-11-19-18(23)22-12-5-6-15(22)17-20-16(21-24-17)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,24,2,3,10,11,20,22,19,23,4,9,21,18,12,15,13,6,5,14,16,8,7,17/E:(7,8)(9,10)/rA:24cCCCCNCONCCCCCNCNOCCCCCCC/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:	C₁₈H₂₄N₄O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	11.668
Area:	569.204
Solvation:	-2.56205
Coulombic:	-44.3043

Bond Count [?]

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

Chemical Properties

Molecular Weight:	328.409
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.74
LogP (Chemaxon):	3.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value