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Chemical ID: 5915136
Chemical ID:
5915136
Name [?]:
2-[allyl-(2-phenoxyacetyl)-amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CN(CC=C)C(=O)COc3ccccc3
InChi [?]:
InChI=1/C28H32N2O5S/c1-4-15-29(28(32)21-35-23-9-6-5-7-10-23)20-27(31)30(19-24-11-8-17-36-24)16-14-22-12-13-25(33-2)26(18-22)34-3/h4-13,17-18H,1,14-16,19-21H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,34,33,35,17,32,36,16,5,4,11,24,12,18,7,14,22,29,6,31,15,3,8,20,27,23,13,21,28,2,9,30,19/E:(6,7)(9,10)/rA:36nCOCCCCCCOCCCNCCCCCSCOCNCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;s23;s24;d25;s23;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3993 |
Area: | 785.22 |
Solvation: | -9.23125 |
Coulombic: | -57.3476 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 508.63 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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