ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6002301

Chemical ID:

6002301

Name [?]:

N-(isoxazol-3-ylcarbamoylmethyl)-4-methyl-N-pentyl-benzamide

SMILES [?]:

CCCCCN(CC(=O)Nc1ccon1)C(=O)c2ccc(cc2)C

InChi [?]:

InChI=1/C18H23N3O3/c1-3-4-5-11-21(13-17(22)19-16-10-12-24-20-16)18(23)15-8-6-14(2)7-9-15/h6-10,12H,3-5,11,13H2,1-2H3,(H,19,20,22)

InChi Info:

AuxInfo=1/1/N:1,24,2,3,4,20,22,19,23,12,5,13,7,21,18,11,8,16,10,15,6,9,17,14/E:(6,7)(8,9)/rA:24nCCCCCNCCONCCCONCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d11s14;s6;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1026
Area:	561.947
Solvation:	-3.94608
Coulombic:	-42.5653

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	329.394
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	3.55

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