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Chemical ID: 5908599
Chemical ID:
5908599
Name [?]:
4-chloro-N-[(2-furylmethyl-phenethyl-carbamoyl)methyl]-3-nitro-N-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)N(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C26H28ClN3O5/c1-26(2,3)29(25(32)20-11-12-22(27)23(16-20)30(33)34)18-24(31)28(17-21-10-7-15-35-21)14-13-19-8-5-4-6-9-19/h4-12,15-16H,13-14,17-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,14,16,21,13,17,20,27,28,11,10,22,31,18,6,12,26,19,29,30,7,24,2,35,9,5,32,8,25,33,34,23/E:(1,2,3)(5,6)(8,9)(33,34)/CRV:30.5/rA:35nCCCCNCCONCCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s2;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28ClN3O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.59695 |
Area: | 709.024 |
Solvation: | -10.1287 |
Coulombic: | -51.7282 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.97 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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