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Chemical ID: 5973107
Chemical ID:
5973107
Name [?]:
3-acetyl-10-[[4-(2-ethoxyphenyl)piperazin-1-yl]carbonylmethyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCOc1ccccc1N2CCN(CC2)C(=O)CN3c4cc(ccc4OCC3=O)C(=O)C
InChi [?]:
InChI=1/C24H27N3O5/c1-3-31-21-7-5-4-6-19(21)25-10-12-26(13-11-25)23(29)15-27-20-14-18(17(2)28)8-9-22(20)32-16-24(27)30/h4-9,14H,3,10-13,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,7,6,8,5,23,24,11,15,12,14,21,18,27,30,22,9,20,4,25,16,28,10,13,19,31,17,29,3,26/E:(10,11)(12,13)/rA:32nCCOCCCCCCNCCNCCCOCNCCCCCCOCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s19s27;d28;s22;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15868 |
Area: | 666.85 |
Solvation: | -7.51258 |
Coulombic: | -60.7891 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.488 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.1 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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