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Chemical ID: 6038805
Chemical ID:
6038805
Name [?]:
N-benzyl-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]ethyl]pyrazine-2-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CCN(Cc2ccccc2)C(=O)c3cnccn3
InChi [?]:
InChI=1/C25H28N4O4/c1-32-22-9-8-19(16-23(22)33-2)10-12-28-24(30)11-15-29(18-20-6-4-3-5-7-20)25(31)21-17-26-13-14-27-21/h3-9,13-14,16-17H,10-12,15,18H2,1-2H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,10,23,22,24,21,25,5,4,11,16,12,31,32,17,7,29,19,6,20,28,3,8,14,26,30,33,13,18,15,27,2,9/E:(4,5)(6,7)/rA:33nCOCCCCCCOCCCNCOCCNCCCCCCCCOCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s18;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N4O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5043 |
Area: | 714.533 |
Solvation: | -7.35899 |
Coulombic: | -63.4961 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 448.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.11 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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