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Chemical ID: 5874852
Chemical ID:
5874852
Name [?]:
N-[1-[3-(3-chlorophenyl)-4-oxo-quinazolin-2-yl]ethyl]-4-methyl-N-propyl-benzamide
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3cccc(c3)Cl)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C27H26ClN3O2/c1-4-16-30(26(32)20-14-12-18(2)13-15-20)19(3)25-29-24-11-6-5-10-23(24)27(33)31(25)22-9-7-8-21(28)17-22/h5-15,17,19H,4,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,6,2,12,11,20,21,19,13,10,29,31,28,32,3,23,30,5,27,22,18,14,9,7,25,15,24,8,4,17,26,16/E:(12,13)(14,15)/rA:33cCCCNCCCNCCCCCCCONCCCCCCClCOCCCCCCC/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClN3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8384 |
Area: | 658.076 |
Solvation: | -2.6135 |
Coulombic: | -44.0085 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.967 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 5.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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