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Chemical ID: 3947249
Chemical ID:
3947249
Name [?]:
N-cyclohexyl-10-(isopropylcarbamoylmethyl)-8,8-dimethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide
SMILES [?]:
CC(C)NC(=O)CN1c2cc(ccc2OC(C1=O)(C)C)C(=O)NC3CCCCC3
InChi [?]:
InChI=1/C22H31N3O4/c1-14(2)23-19(26)13-25-17-12-15(20(27)24-16-8-6-5-7-9-16)10-11-18(17)29-22(3,4)21(25)28/h10-12,14,16H,5-9,13H2,1-4H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,27,26,28,25,29,12,13,10,7,2,11,24,9,14,5,21,17,16,4,23,8,6,22,18,15/E:(1,2)(3,4)(6,7)(8,9)/rA:29nCCCNCOCNCCCCCCOCCOCCCONCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s8s16;d17;s16;s16;s11;d21;s21;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5771 |
Area: | 625.498 |
Solvation: | -4.06033 |
Coulombic: | -68.534 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.72 |
LogP (Chemaxon): | 1.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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