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Chemical ID: 3947258
Chemical ID:
3947258
Name [?]:
10-(benzylcarbamoylmethyl)-N-cyclohexyl-8,8-dimethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)NC3CCCCC3)CC(=O)NCc4ccccc4)C
InChi [?]:
InChI=1/C26H31N3O4/c1-26(2)25(32)29(17-23(30)27-16-18-9-5-3-6-10-18)21-15-19(13-14-22(21)33-26)24(31)28-20-11-7-4-8-12-20/h3,5-6,9-10,13-15,20H,4,7-8,11-12,16-17H2,1-2H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,33,30,19,29,31,18,20,28,32,17,21,9,10,7,26,22,27,8,16,6,11,23,13,3,2,25,15,5,24,14,4,12/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:33nCCCONCCCCCCOCONCCCCCCCCONCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s18;s19;s16s20;s5;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0076 |
Area: | 694.42 |
Solvation: | -4.35294 |
Coulombic: | -70.2382 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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