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Chemical ID: 5901420
Chemical ID:
5901420
Name [?]:
N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-4-ethyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)NC(C)c2nc3cc(ccc3c(=O)n2C)Cl
InChi [?]:
InChI=1/C20H20ClN3O2/c1-4-13-5-7-14(8-6-13)19(25)22-12(2)18-23-17-11-15(21)9-10-16(17)20(26)24(18)3/h5-12H,4H2,1-3H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,13,25,2,4,8,5,7,19,20,17,12,3,6,18,21,16,14,9,22,26,11,15,24,10,23/E:(5,6)(7,8)/rA:26cCCCCCCCCCONCCCNCCCCCCCONCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s12;d14;s15;s16;d17;s18;d19;d16s20;s21;d22;s14s22;s24;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3332 |
Area: | 590.902 |
Solvation: | -2.43934 |
Coulombic: | -46.552 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.845 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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