ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6000063

CCCC(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl

Chemical ID:

6000063

Name [?]:

N-allyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]butanamide

SMILES [?]:

CCCC(=O)N(CC=C)CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl

InChi [?]:

InChI=1/C22H27ClN4O3/c1-3-8-19(28)26(12-4-2)15-20(29)27-13-6-5-11-18(27)22-24-21(25-30-22)16-9-7-10-17(23)14-16/h4,7,9-10,14,18H,2-3,5-6,8,11-13,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,9,2,8,16,15,26,3,25,27,17,7,14,29,10,24,28,18,4,11,21,19,30,20,22,6,13,5,12,23/rA:30cCCCCONCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s6;s10;d11;s11;s13;s14;s15;s16;s13s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇ClN₄O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6921
Area:	673.697
Solvation:	-4.15033
Coulombic:	-46.7753

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.928
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.04
LogP (Chemaxon):	3.61

Name Annotations

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

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