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Chemical ID: 3951089

Chemical ID:

3951089

Name [?]:

N-(2,6-dimethylphenyl)-2-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-acetamide

SMILES [?]:

Cc1cccc(c1NC(=O)CN2c3ccccc3OCC2=O)C

InChi [?]:

InChI=1/C18H18N2O3/c1-12-6-5-7-13(2)18(12)19-16(21)10-20-14-8-3-4-9-15(14)23-11-17(20)22/h3-9H,10-11H2,1-2H3,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,23,15,16,4,3,5,14,17,11,20,2,6,13,18,9,21,7,8,12,10,22,19/E:(1,2)(6,7)(12,13)/rA:23nCCCCCCCNCOCNCCCCCCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₂O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.21693
Area:	488.525
Solvation:	-3.9962
Coulombic:	-45.6183

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	310.347
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.99
LogP (Chemaxon):	1.32

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value