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Chemical ID: 4832203
Chemical ID:
4832203
Name [?]:
allyl 4-(4-benzyloxy-3-methoxy-phenyl)-5-cyano-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)SC)C#N)c2ccc(c(c2)OC)OCc3ccccc3)C(=O)OCC=C
InChi [?]:
InChI=1/C26H26N2O4S/c1-5-13-31-26(29)23-17(2)28-25(33-4)20(15-27)24(23)19-11-12-21(22(14-19)30-3)32-16-18-9-7-6-8-10-18/h5-12,14,24,28H,1,13,16H2,2-4H3
InChi Info:
AuxInfo=1/0/N:33,1,19,9,32,25,24,26,23,27,13,14,31,17,10,21,2,22,12,5,15,16,3,4,6,28,11,7,29,18,30,20,8/E:(7,8)(9,10)/rA:33cCCCCCCNSCCNCCCCCCOCOCCCCCCCCOOCCC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s5;t10;s4;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s22;d23;s24;d25;d22s26;s3;d28;s28;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.103 |
Area: | 691.414 |
Solvation: | -6.18231 |
Coulombic: | -51.3688 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.562 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.1 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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