ChemDB: Chemical Search
Download
Chemical ID: 6002140
Chemical ID:
6002140
Name [?]:
4-butyl-N-isopentyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(on2)C
InChi [?]:
InChI=1/C22H31N3O3/c1-5-6-7-18-8-10-19(11-9-18)22(27)25(13-12-16(2)3)15-21(26)23-20-14-17(4)28-24-20/h8-11,14,16H,5-7,12-13,15H2,1-4H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,17,18,28,2,3,4,6,10,7,9,15,14,24,19,16,25,5,8,23,20,11,22,27,13,21,12,26/E:(2,3)(8,9)(10,11)/rA:28nCCCCCCCCCCCONCCCCCCCONCCCONC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;s23;d24;s25;d23s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6596 |
Area: | 657.953 |
Solvation: | -3.78922 |
Coulombic: | -43.6728 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 385.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 4.68 |
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 |
---|