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Chemical ID: 6004837
Chemical ID:
6004837
Name [?]:
N-butyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H21N3O5/c1-3-4-7-21(10-17(22)19-16-8-12(2)26-20-16)18(23)13-5-6-14-15(9-13)25-11-24-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,15,2,3,19,20,4,11,23,6,25,12,18,21,22,10,7,16,9,14,5,8,17,26,24,13/rA:26nCCCCNCCONCCCONCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92216 |
Area: | 576.954 |
Solvation: | -5.50169 |
Coulombic: | -56.7891 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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