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Chemical ID: 6187511
Chemical ID:
6187511
Name [?]:
2-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)COc2cccc3c2CCN(C3=O)Cc4ccccc4
InChi [?]:
InChI=1/C28H30N2O5/c1-33-25-12-11-20(17-26(25)34-2)13-15-29-27(31)19-35-24-10-6-9-23-22(24)14-16-30(28(23)32)18-21-7-4-3-5-8-21/h3-12,17H,13-16,18-19H2,1-2H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,10,33,32,34,20,31,35,21,19,5,4,11,24,12,25,7,29,16,6,30,23,22,18,3,8,14,27,13,26,15,28,2,9,17/E:(4,5)(7,8)/rA:35nCOCCCCCCOCCCNCOCOCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s22s26;d27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0844 |
Area: | 748.914 |
Solvation: | -8.63848 |
Coulombic: | -61.0902 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 474.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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