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Chemical ID: 5933166
Chemical ID:
5933166
Name [?]:
5-[[benzo[1,3]dioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-pentyl-furan-2-carboxamide
SMILES [?]:
CCCCCNC(=O)c1ccc(o1)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C28H34N2O6/c1-4-5-6-13-29-28(31)25-12-9-22(36-25)18-30(16-20-7-10-23(32-2)26(14-20)33-3)17-21-8-11-24-27(15-21)35-19-34-24/h7-12,14-15H,4-6,13,16-19H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,36,34,2,3,4,28,18,11,29,19,10,5,32,22,26,16,14,24,27,17,12,30,20,9,31,21,7,6,15,8,35,33,25,23,13/rA:36cCCCCCNCOCCCCOCNCCCCCCCOCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s15;s26;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2605 |
Area: | 790.951 |
Solvation: | -8.51331 |
Coulombic: | -67.0105 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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