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Chemical ID: 6004825
Chemical ID:
6004825
Name [?]:
N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-sec-butyl-benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H21N3O5/c1-4-11(2)21(9-17(22)19-16-7-12(3)26-20-16)18(23)13-5-6-14-15(8-13)25-10-24-14/h5-8,11H,4,9-10H2,1-3H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,4,15,2,19,20,11,23,6,25,3,12,18,21,22,10,7,16,9,14,5,8,17,26,24,13/rA:26cCCCCNCCONCCCONCCOCCCCCCOCO/rB:s1;s2;s3;s3;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: | 1 |
ZAP Information [?]
Total: | 8.84371 |
Area: | 555.069 |
Solvation: | -5.03301 |
Coulombic: | -57.2722 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.59 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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