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Chemical ID: 5973557
Chemical ID:
5973557
Name [?]:
8-methyl-2-[[5-[4-(o-tolyl)piperazin-1-yl]carbonyl-2-furyl]methyl]-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one
SMILES [?]:
Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccccc5C
InChi [?]:
InChI=1/C26H27N3O4/c1-18-7-9-22-24(15-18)32-17-25(30)29(22)16-20-8-10-23(33-20)26(31)28-13-11-27(12-14-28)21-6-4-3-5-19(21)2/h3-10,15H,11-14,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,30,29,31,28,3,15,4,16,23,25,22,26,7,13,9,2,32,14,27,5,17,6,10,19,24,21,12,11,20,8,18/E:(11,12)(13,14)/rA:33nCCCCCCCOCCONCCCCCOCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s5s10;s12;s13;d14;s15;d16;s14s17;s17;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6079 |
Area: | 652.933 |
Solvation: | -4.71545 |
Coulombic: | -57.9747 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 445.51 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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