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Chemical ID: 4478939
Chemical ID:
4478939
Name [?]:
2-[[4-allyl-5-[(1-methyl-2-naphthyl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
Cc1c2ccccc2ccc1OCc3nnc(n3CC=C)SCC(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C26H26N4O3S/c1-4-15-30-24(16-33-22-14-13-19-9-5-6-10-20(19)18(22)2)28-29-26(30)34-17-25(31)27-21-11-7-8-12-23(21)32-3/h4-14H,1,15-17H2,2-3H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:21,1,34,20,6,5,29,30,7,4,28,31,9,10,19,13,23,2,8,3,27,11,32,14,24,17,26,15,16,18,25,33,12,22/rA:34nCCCCCCCCCCCOCCNNCNCCCSCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s17;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N4O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5116 |
Area: | 723.013 |
Solvation: | -5.56373 |
Coulombic: | -50.6779 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 474.576 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.23 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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