ChemDB: Chemical Search
Download
Chemical ID: 5875562
Chemical ID:
5875562
Name [?]:
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-isobutyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)n2c(=O)c3ccccc3nc2C(C)N(CC(C)C)C(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C29H30ClN3O2/c1-18(2)17-32(28(34)23-10-6-8-12-25(23)30)21(5)27-31-26-13-9-7-11-24(26)29(35)33(27)22-15-14-19(3)20(4)16-22/h6-16,18,21H,17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:25,26,1,8,21,31,14,32,15,30,13,33,16,3,4,6,23,24,2,7,20,5,29,12,34,17,19,27,10,35,18,22,9,28,11/E:(1,2)/rA:35cCCCCCCCCNCOCCCCCCNCCCNCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9d18;s19;s20;s20;s22;s23;s24;s24;s22;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30ClN3O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.844 |
Area: | 670.336 |
Solvation: | -2.91436 |
Coulombic: | -43.7397 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 488.02 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.77 |
LogP (Chemaxon): | 6.68 |
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 |
---|