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Chemical ID: 5876122
Chemical ID:
5876122
Name [?]:
N-[1-[7-chloro-4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]-N,4-dimethyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(C)C(C)c2nc3cc(ccc3c(=O)n2c4ccc(cc4)C)Cl
InChi [?]:
InChI=1/C26H24ClN3O2/c1-16-5-9-19(10-6-16)25(31)29(4)18(3)24-28-23-15-20(27)11-14-22(23)26(32)30(24)21-12-7-17(2)8-13-21/h5-15,18H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,13,11,3,7,27,29,4,6,19,26,30,20,17,2,28,12,5,18,25,21,16,14,8,22,32,15,10,24,9,23/E:(5,6)(7,8)(9,10)(12,13)/rA:32cCCCCCCCCONCCCCNCCCCCCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s10;s12;s12;d14;s15;s16;d17;s18;d19;d16s20;s21;d22;s14s22;s24;s25;d26;s27;d28;d25s29;s28;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24ClN3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3799 |
Area: | 648.958 |
Solvation: | -2.84406 |
Coulombic: | -42.6514 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.94 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.69 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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