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Chemical ID: 5996773

c1ccc(cc1)COCC(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Cl

Chemical ID:

5996773

Name [?]:

2-benzyloxy-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-ethanone

SMILES [?]:

c1ccc(cc1)COCC(=O)N2CCCC2c3nc(no3)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C21H20ClN3O3/c22-17-10-8-16(9-11-17)20-23-21(28-24-20)18-7-4-12-25(18)19(26)14-27-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,3,5,15,23,27,24,26,13,7,9,4,22,25,16,10,19,17,28,18,20,12,11,8,21/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCOCCONCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4884
Area:	638.595
Solvation:	-5.47644
Coulombic:	-38.6686

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.855
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.12
LogP (Chemaxon):	3.77

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

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

Chemical Mix	Source	External ID	Descriptor	Value