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Chemical ID: 5901410
Chemical ID:
5901410
Name [?]:
N-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-2,2-diphenyl-acetamide
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)C(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C25H22ClN3O2/c1-16(23-28-21-15-19(26)13-14-20(21)25(31)29(23)2)27-24(30)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,14,23,29,22,24,28,30,21,25,27,31,8,9,6,2,20,26,7,10,5,19,3,17,11,15,16,4,13,18,12/E:(3,4)(5,6,7,8)(9,10,11,12)(17,18)/rA:31cCCCNCCCCCCCONCClNCOCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s19;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22ClN3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2741 |
Area: | 656.299 |
Solvation: | -3.13341 |
Coulombic: | -47.3991 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.914 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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