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Chemical ID: 7377114

CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)C3(Cc4ccccc4C(=O)O3)C

Chemical ID:

7377114

Name [?]:

N-(2,5-diethoxy-4-morpholino-phenyl)-3-methyl-1-oxo-isochroman-3-carboxamide

SMILES [?]:

CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)C3(Cc4ccccc4C(=O)O3)C

InChi [?]:

InChI=1/C25H30N2O6/c1-4-31-21-15-20(27-10-12-30-13-11-27)22(32-5-2)14-19(21)26-24(29)25(3)16-17-8-6-7-9-18(17)23(28)33-25/h6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:18,1,33,17,2,26,27,25,28,11,15,12,14,5,8,23,24,29,6,9,7,4,30,20,22,19,10,31,21,13,16,3,32/E:(10,11)(12,13)/rA:33cCCOCCCCCCNCCOCCOCCNCOCCCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s7;s16;s17;s6;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s22s30;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₆
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0002
Area:	668.022
Solvation:	-6.70034
Coulombic:	-70.8295

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	454.516
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.24
LogP (Chemaxon):	3.16

Name Annotations

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

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