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Chemical ID: 3927875
Chemical ID:
3927875
Name [?]:
2-(3-azepan-1-ylcarbonyl-8,8-dimethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-N-(p-tolyl)acetamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CN2c3cc(ccc3OC(C2=O)(C)C)C(=O)N4CCCCCC4
InChi [?]:
InChI=1/C26H31N3O4/c1-18-8-11-20(12-9-18)27-23(30)17-29-21-16-19(24(31)28-14-6-4-5-7-15-28)10-13-22(21)33-26(2,3)25(29)32/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,23,24,30,31,29,32,3,7,16,4,6,17,28,33,14,11,2,15,5,13,18,9,25,21,20,8,27,12,10,26,22,19/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:33nCCCCCCCNCOCNCCCCCCOCCOCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;s20;s20;s15;d25;s25;s27;s28;s29;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0295 |
Area: | 663.416 |
Solvation: | -4.55593 |
Coulombic: | -63.6743 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 449.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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