ChemDB: Chemical Search
Download
Chemical ID: 6041980
Chemical ID:
6041980
Name [?]:
5-[(2,6-dimethylmorpholin-4-yl)carbonylmethyl]-8-(1,1-dimethylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CC(OC(C3)C)C
InChi [?]:
InChI=1/C21H30N2O4/c1-6-21(4,5)16-7-8-18-17(9-16)23(20(25)13-26-18)12-19(24)22-10-14(2)27-15(3)11-22/h7-9,14-15H,6,10-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,27,4,5,2,7,8,11,25,21,17,15,24,22,6,10,9,18,13,3,20,12,19,14,16,23/E:(2,3)(4,5)(10,11)(14,15)/rA:27cCCCCCCCCCCCNCOCOCCONCCOCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;d18;s18;s20;s21;s22;s23;s20s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.45508 |
Area: | 591.64 |
Solvation: | -5.33591 |
Coulombic: | -49.4185 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.474 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.28 |
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 |
---|