ChemDB: Chemical Search
Download
Chemical ID: 6016666
Chemical ID:
6016666
Name [?]:
N-[(benzyl-(2-furylmethyl)carbamoyl)methyl]-4-chloro-N-isobutyl-3-nitro-benzamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C25H26ClN3O5/c1-18(2)14-28(25(31)20-10-11-22(26)23(13-20)29(32)33)17-24(30)27(16-21-9-6-12-34-21)15-19-7-4-3-5-8-19/h3-13,18H,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,14,13,15,20,12,16,19,26,27,21,30,4,10,17,6,2,11,25,18,28,29,7,23,34,9,5,31,8,24,32,33,22/E:(1,2)(4,5)(7,8)(32,33)/CRV:29.5/rA:34nCCCCNCCONCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26ClN3O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.09889 |
Area: | 689.057 |
Solvation: | -10.1275 |
Coulombic: | -52.2749 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 483.944 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.55 |
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 |
---|