ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6722097

Chemical ID:

6722097

Name [?]:

N-[(4-methoxyphenyl)methyl]-3-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-propanamide

SMILES [?]:

COc1ccc(cc1)CNC(=O)CCN2c3ccccc3OCC2=O

InChi [?]:

InChI=1/C19H20N2O4/c1-24-15-8-6-14(7-9-15)12-20-18(22)10-11-21-16-4-2-3-5-17(16)25-13-19(21)23/h2-9H,10-13H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,18,19,17,20,5,7,4,8,13,14,9,23,6,3,16,21,11,24,10,15,12,25,2,22/E:(6,7)(8,9)/rA:25nCOCCCCCCCNCOCCNCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₄
All Atoms:	45
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.9444
Area:	565.666
Solvation:	-5.19725
Coulombic:	-52.9734

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	340.373
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.75
LogP (Chemaxon):	1.23

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

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Chemical Mix	Source	External ID	Descriptor	Value