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Chemical ID: 6010043

COc1cccc(c1)C(=O)N(CCCN2CCOCC2)CC(=O)Nc3ccon3

Chemical ID:

6010043

Name [?]:

N-(isoxazol-3-ylcarbamoylmethyl)-3-methoxy-N-(3-morpholinopropyl)benzamide

SMILES [?]:

COc1cccc(c1)C(=O)N(CCCN2CCOCC2)CC(=O)Nc3ccon3

InChi [?]:

InChI=1/C20H26N4O5/c1-27-17-5-2-4-16(14-17)20(26)24(8-3-7-23-9-12-28-13-10-23)15-19(25)21-18-6-11-29-22-18/h2,4-6,11,14H,3,7-10,12-13,15H2,1H3,(H,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,5,13,6,4,26,14,12,16,20,27,17,19,8,21,7,3,25,22,9,24,29,15,11,23,10,2,18,28/E:(9,10)(12,13)/rA:29nCOCCCCCCCONCCCNCCOCCCCONCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;s21;d22;s22;s24;s25;d26;s27;d25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₄O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.4258
Area:	632.398
Solvation:	-7.38414
Coulombic:	-60.1371

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	402.444
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.08
LogP (Chemaxon):	0.91

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