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Chemical ID: 4468797
Chemical ID:
4468797
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-3,5-dimethyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1ccc2c(c1)c(c(o2)C(=O)NCc3ccc4c(c3)OCO4)C
InChi [?]:
InChI=1/C19H17NO4/c1-11-3-5-15-14(7-11)12(2)18(24-15)19(21)20-9-13-4-6-16-17(8-13)23-10-22-16/h3-8H,9-10H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,24,3,16,4,17,7,20,14,22,2,8,15,6,5,18,19,9,11,13,12,23,21,10/rA:24nCCCCCCCCCOCONCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88002 |
Area: | 531.473 |
Solvation: | -3.40681 |
Coulombic: | -48.6971 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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