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Chemical ID: 4633230
Chemical ID:
4633230
Name [?]:
4-[[7-methoxy-2-(1-piperidyl)-3-quinolyl]methylene]-2-phenyl-oxazol-5-one
SMILES [?]:
COc1ccc2cc(c(nc2c1)N3CCCCC3)C=C4C(=O)OC(=N4)c5ccccc5
InChi [?]:
InChI=1/C25H23N3O3/c1-30-20-11-10-18-14-19(23(26-21(18)16-20)28-12-6-3-7-13-28)15-22-25(29)31-24(27-22)17-8-4-2-5-9-17/h2,4-5,8-11,14-16H,3,6-7,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,16,28,30,15,17,27,31,5,4,14,18,7,19,12,26,6,8,3,11,20,9,24,21,10,25,13,22,2,23/E:(4,5)(6,7)(8,9)(12,13)/rA:31nCOCCCCCCCNCCNCCCCCCCCOOCNCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s9;s13;s14;s15;s16;s13s17;s8;w19;s20;d21;s21;s23;s20d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9634 |
Area: | 623.502 |
Solvation: | -3.6241 |
Coulombic: | -47.9827 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.6 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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