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Chemical ID: 5295817
Chemical ID:
5295817
Name [?]:
3-(4-methoxyphenyl)-7-phenyl-8-(4-tert-butylphenyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2C3C(C(=O)N(C3=O)c4ccc(cc4)OC)ON2c5ccccc5
InChi [?]:
InChI=1/C28H28N2O4/c1-28(2,3)19-12-10-18(11-13-19)24-23-25(34-30(24)21-8-6-5-7-9-21)27(32)29(26(23)31)20-14-16-22(33-4)17-15-20/h5-17,23-25H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,26,32,31,33,30,34,7,9,6,10,20,24,21,23,8,5,19,29,22,12,11,13,17,14,2,16,28,18,15,25,27/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCCCCCCCCCCONCOCCCCCCOCONCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s14;s12s16;d17;s16;s19;d20;s21;d22;d19s23;s22;s25;s13;s11s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.0825 |
Area: | 641.466 |
Solvation: | -4.95414 |
Coulombic: | -41.2192 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 456.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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