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Chemical ID: 4325915
Chemical ID:
4325915
Name [?]:
methyl 2-[6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILES [?]:
COc1ccc(cc1)C2Nc3ccc(cc3C(N2CC(=O)OC)c4ccccc4)Br
InChi [?]:
InChI=1/C24H23BrN2O3/c1-29-19-11-8-17(9-12-19)24-26-21-13-10-18(25)14-20(21)23(16-6-4-3-5-7-16)27(24)15-22(28)30-2/h3-14,23-24,26H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,27,26,28,25,29,5,7,13,4,8,12,15,19,24,6,14,3,16,11,20,17,9,30,10,18,21,2,22/E:(4,5)(6,7)(8,9)(11,12)/rA:30cCOCCCCCCCNCCCCCCCNCCOOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;s9s17;s18;s19;d20;s20;s22;s17;s24;d25;s26;d27;d24s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23BrN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.921 |
Area: | 600.144 |
Solvation: | -4.0826 |
Coulombic: | -46.4135 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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