ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5994999

COc1cccc(c1)c2nc(on2)C3CCCN(C3)C(=O)c4c(cccc4OC)OC

Chemical ID:

5994999

Name [?]:

(2,6-dimethoxyphenyl)-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone

SMILES [?]:

COc1cccc(c1)c2nc(on2)C3CCCN(C3)C(=O)c4c(cccc4OC)OC

InChi [?]:

InChI=1/C23H25N3O5/c1-28-17-9-4-7-15(13-17)21-24-22(31-25-21)16-8-6-12-26(14-16)23(27)20-18(29-2)10-5-11-19(20)30-3/h4-5,7,9-11,13,16H,6,8,12,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,31,5,25,16,6,15,4,26,24,17,8,19,7,14,3,27,23,22,9,11,20,10,13,18,21,2,28,30,12/E:(2,3)(10,11)(18,19)(29,30)/rA:31cCOCCCCCCCNCONCCCCNCCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s18;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;s23;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.33827
Area:	650.851
Solvation:	-6.93301
Coulombic:	-50.5209

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	2.86

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