ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7375794

Chemical ID:

7375794

Name [?]:

N-[(3-methoxyphenyl)methyl]-4-(phenoxymethyl)benzamide

SMILES [?]:

COc1cccc(c1)CNC(=O)c2ccc(cc2)COc3ccccc3

InChi [?]:

InChI=1/C22H21NO3/c1-25-21-9-5-6-18(14-21)15-23-22(24)19-12-10-17(11-13-19)16-26-20-7-3-2-4-8-20/h2-14H,15-16H2,1H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,5,6,22,26,4,15,17,14,18,8,9,19,16,7,13,21,3,11,10,12,2,20/E:(3,4)(7,8)(10,11)(12,13)/rA:26nCOCCCCCCCNCOCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₃
All Atoms:	47
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2371
Area:	598.157
Solvation:	-4.71686
Coulombic:	-39.8086

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	347.407
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.68
LogP (Chemaxon):	3.99

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