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Chemical ID: 6045073
Chemical ID:
6045073
Name [?]:
8-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-oxa-8-azabicyclo[3.3.0]octa-2,6,9-triene-7-carboxamide
SMILES [?]:
CCCCn1c2ccoc2cc1C(=O)N(C)CCc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C22H28N2O4/c1-5-6-11-24-17-10-13-28-20(17)15-18(24)22(25)23(2)12-9-16-7-8-19(26-3)21(14-16)27-4/h7-8,10,13-15H,5-6,9,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,28,26,2,3,20,21,18,7,4,17,8,24,11,19,6,12,22,10,23,13,15,5,14,27,25,9/rA:28nCCCCNCCCOCCCCONCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d6s9;s10;s5d11;s12;d13;s13;s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39329 |
Area: | 632.329 |
Solvation: | -6.41493 |
Coulombic: | -46.1226 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 384.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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