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Chemical ID: 5916697
Chemical ID:
5916697
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]benzamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3
InChi [?]:
InChI=1/C28H34N2O4S/c1-4-5-16-30(28(32)23-10-7-6-8-11-23)21-27(31)29(20-24-12-9-18-35-24)17-15-22-13-14-25(33-2)26(19-22)34-3/h6-14,18-19H,4-5,15-17,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,2,3,33,32,34,25,31,35,24,13,14,11,4,10,26,17,22,6,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(7,8)(10,11)/rA:35nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9084 |
Area: | 755.405 |
Solvation: | -6.97678 |
Coulombic: | -51.0366 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.647 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.28 |
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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