ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6042078

Chemical ID:

6042078

Name [?]:

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

SMILES [?]:

CCCN(CCC)C(=O)CCCN1c2cc(ccc2OCC1=O)C

InChi [?]:

InChI=1/C19H28N2O3/c1-4-10-20(11-5-2)18(22)7-6-12-21-16-13-15(3)8-9-17(16)24-14-19(21)23/h8-9,13H,4-7,10-12,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,7,24,2,6,11,10,17,18,3,5,12,15,21,16,14,19,8,22,4,13,9,23,20/E:(1,2)(4,5)(10,11)/rA:24nCCCNCCCCOCCCNCCCCCCOCCOC/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;d22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈N₂O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8275
Area:	581.44
Solvation:	-3.70851
Coulombic:	-41.1525

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.437
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.62
LogP (Chemaxon):	2.29

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