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Chemical ID: 5922108
Chemical ID:
5922108
Name [?]:
3,4-dichloro-N-[[(5-methyl-2-furyl)methyl-phenethyl-carbamoyl]methyl]-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccccc1)Cc2ccc(o2)C)C(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C27H30Cl2N2O3/c1-4-19(2)31(27(33)22-11-13-24(28)25(29)16-22)18-26(32)30(17-23-12-10-20(3)34-23)15-14-21-8-6-5-7-9-21/h5-13,16,19H,4,14-15,17-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,24,2,15,14,16,13,17,21,28,20,29,11,10,32,18,6,3,22,12,27,19,30,31,7,25,34,33,9,5,8,26,23/E:(6,7)(8,9)/rA:34cCCCCNCCONCCCCCCCCCCCCCOCCOCCCCCCClCl/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;s19s22;s22;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30Cl2N2O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3849 |
Area: | 729.931 |
Solvation: | -3.8634 |
Coulombic: | -44.0672 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 501.444 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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