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Chemical ID: 5933135
Chemical ID:
5933135
Name [?]:
5-[[benzo[1,3]dioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N,N-diethyl-furan-2-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1ccc(o1)CN(Cc2ccc(cc2)Cl)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H27ClN2O4/c1-3-28(4-2)25(29)23-12-10-21(32-23)16-27(14-18-5-8-20(26)9-6-18)15-19-7-11-22-24(13-19)31-17-30-22/h5-13H,3-4,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,17,21,25,18,20,10,26,9,29,15,23,13,31,16,24,19,11,27,8,28,6,22,14,3,7,32,30,12/E:(1,2)(3,4)(5,6)(8,9)/rA:32cCCNCCCOCCCCOCNCCCCCCCClCCCCCCCOCO/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27ClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2841 |
Area: | 680.795 |
Solvation: | -4.73581 |
Coulombic: | -49.6261 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.946 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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