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Chemical ID: 5874853
Chemical ID:
5874853
Name [?]:
N-[1-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]ethyl]-3-methoxy-N-propyl-benzamide
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C27H26ClN3O3/c1-4-15-30(26(32)19-9-7-12-22(16-19)34-3)18(2)25-29-24-14-6-5-13-23(24)27(33)31(25)21-11-8-10-20(28)17-21/h5-14,16-18H,4,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,6,34,2,12,11,29,20,28,21,19,30,13,10,3,32,23,5,27,22,18,31,14,9,7,25,15,24,8,4,17,26,16,33/rA:34cCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s22;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7781 |
Area: | 673.801 |
Solvation: | -4.06695 |
Coulombic: | -50.1535 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.966 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.52 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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