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Chemical ID: 4702345
Chemical ID:
4702345
Name [?]:
methyl 2-[10-(4-tert-butylbenzoyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-yl]acetate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2c3ccccc3OCC2CC(=O)OC
InChi [?]:
InChI=1/C22H25NO4/c1-22(2,3)16-11-9-15(10-12-16)21(25)23-17(13-20(24)26-4)14-27-19-8-6-5-7-18(19)23/h5-12,17H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,16,17,15,18,7,9,6,10,23,21,8,5,22,14,19,24,11,2,13,25,12,26,20/E:(1,2,3)(9,10)(11,12)/rA:27cCCCCCCCCCCCONCCCCCCOCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.04389 |
Area: | 546.964 |
Solvation: | -4.6302 |
Coulombic: | -43.7257 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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