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Chemical ID: 4401890
Chemical ID:
4401890
Name [?]:
7-butyl-2-(2,4-dimethoxyphenyl)-3-phenyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione
SMILES [?]:
CCCCN1C(=O)C2C(N(OC2C1=O)c3ccccc3)c4ccc(cc4OC)OC
InChi [?]:
InChI=1/C23H26N2O5/c1-4-5-13-24-22(26)19-20(17-12-11-16(28-2)14-18(17)29-3)25(30-21(19)23(24)27)15-9-7-6-8-10-15/h6-12,14,19-21H,4-5,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,28,2,3,18,17,19,16,20,23,22,4,25,15,24,21,26,8,9,12,6,13,5,10,7,14,29,27,11/E:(7,8)(9,10)/rA:30cCCCCNCOCCNOCCOCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s10;s15;d16;s17;d18;d15s19;s9;s21;d22;s23;d24;d21s25;s26;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.03969 |
Area: | 593.528 |
Solvation: | -6.7985 |
Coulombic: | -46.0298 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.463 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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