ChemDB: Chemical Search
Download
Chemical ID: 5873380
Chemical ID:
5873380
Name [?]:
3,4-dichloro-N-[1-(3-ethyl-4-oxo-quinazolin-2-yl)ethyl]-N-isobutyl-benzamide
SMILES [?]:
CCn1c(=O)c2ccccc2nc1C(C)N(CC(C)C)C(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H25Cl2N3O2/c1-5-27-21(26-20-9-7-6-8-17(20)23(27)30)15(4)28(13-14(2)3)22(29)16-10-11-18(24)19(25)12-16/h6-12,14-15H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,15,2,8,9,7,10,24,25,28,17,18,14,23,6,26,27,11,13,21,4,30,29,12,3,16,22,5/E:(2,3)/rA:30cCCNCOCCCCCCNCCCNCCCCCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s3d12;s13;s14;s14;s16;s17;s18;s18;s16;d21;s21;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25Cl2N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2572 |
Area: | 626.053 |
Solvation: | -2.3941 |
Coulombic: | -43.4781 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.38 |
LogP (Chemaxon): | 5.2 |
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 |
---|