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Chemical ID: 5909178
Chemical ID:
5909178
Name [?]:
N-[(2-furylmethyl-phenethyl-carbamoyl)methyl]-N-(2-methoxyethyl)-4-nitro-benzamide
SMILES [?]:
COCCN(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H27N3O6/c1-33-17-15-27(25(30)21-9-11-22(12-10-21)28(31)32)19-24(29)26(18-23-8-5-16-34-23)14-13-20-6-3-2-4-7-20/h2-12,16H,13-15,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,21,13,17,20,27,31,28,30,11,10,4,22,3,18,6,12,26,29,19,7,24,9,5,32,8,25,33,34,2,23/E:(3,4)(6,7)(9,10)(11,12)(31,32)/CRV:28.5/rA:34nCOCCNCCONCCCCCCCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;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;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.78332 |
Area: | 711.367 |
Solvation: | -12.0008 |
Coulombic: | -59.7449 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 465.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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