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Chemical ID: 5933584
Chemical ID:
5933584
Name [?]:
[5-[(benzo[1,3]dioxol-5-ylmethyl-benzyl-amino)methyl]-2-furyl]-(2,6-dimethylmorpholin-4-yl)-methanone
SMILES [?]:
CC1CN(CC(O1)C)C(=O)c2ccc(o2)CN(Cc3ccccc3)Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C27H30N2O5/c1-19-13-29(14-20(2)33-19)27(30)25-11-9-23(34-25)17-28(15-21-6-4-3-5-7-21)16-22-8-10-24-26(12-22)32-18-31-24/h3-12,19-20H,13-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,22,21,23,20,24,27,13,28,12,31,3,5,18,25,16,33,2,6,19,26,14,29,11,30,9,17,4,10,34,32,7,15/E:(1,2)(4,5)(6,7)(13,14)(19,20)/rA:34cCCCNCCOCCOCCCCOCNCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;d9;s9;d11;s12;d13;s11s14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.0851 |
Area: | 676.936 |
Solvation: | -5.8383 |
Coulombic: | -57.7662 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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