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Chemical ID: 5908719
Chemical ID:
5908719
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-furylmethyl)carbamoyl]methyl]-3-nitro-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C28H33N3O7/c1-5-20(2)30(28(33)22-8-6-9-23(17-22)31(34)35)19-27(32)29(18-24-10-7-15-38-24)14-13-21-11-12-25(36-3)26(16-21)37-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,32,25,31,33,24,13,14,11,10,26,17,35,22,6,3,12,30,34,23,15,16,7,28,9,5,36,8,29,37,38,20,18,27/E:(34,35)/CRV:31.5/rA:38cCCCCNCCONCCCCCCCCOCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s34;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33N3O7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.28998 |
Area: | 772.139 |
Solvation: | -13.0135 |
Coulombic: | -66.5999 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 523.578 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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