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Chemical ID: 5876788
Chemical ID:
5876788
Name [?]:
4-chloro-N-[1-[3-(4-ethoxyphenyl)-4-oxo-quinazolin-2-yl]ethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)OCC)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C28H28ClN3O3/c1-4-18-31(27(33)20-10-12-21(29)13-11-20)19(3)26-30-25-9-7-6-8-24(25)28(34)32(26)22-14-16-23(17-15-22)35-5-2/h6-17,19H,4-5,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,6,2,25,12,11,13,10,30,34,31,33,19,23,20,22,3,5,29,32,18,21,14,9,7,27,15,35,8,4,17,28,16,24/E:(10,11)(12,13)(14,15)(16,17)/rA:35cCCCNCCCNCCCCCCCONCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s14;d15;s7s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s4;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28ClN3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4945 |
Area: | 702.44 |
Solvation: | -4.06656 |
Coulombic: | -50.3425 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.993 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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