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Chemical ID: 5845778
Chemical ID:
5845778
Name [?]:
N-[(5-methyl-2-furyl)methyl]-N',N'-diphenyl-butanediamide
SMILES [?]:
Cc1ccc(o1)CNC(=O)CCC(=O)N(c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C22H22N2O3/c1-17-12-13-20(27-17)16-23-21(25)14-15-22(26)24(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13H,14-16H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,19,25,18,20,24,26,17,21,23,27,3,4,11,12,7,2,16,22,5,9,13,8,15,10,14,6/E:(2,3)(4,5,6,7)(8,9,10,11)(18,19)/rA:27nCCCCCOCNCOCCCONCCCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s15;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3085 |
Area: | 613.515 |
Solvation: | -4.02937 |
Coulombic: | -43.4905 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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