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Chemical ID: 5909108
Chemical ID:
5909108
Name [?]:
N-[(2-furylmethyl-phenethyl-carbamoyl)methyl]-3-phenyl-N-sec-butyl-prop-2-enamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C28H32N2O3/c1-3-23(2)30(27(31)17-16-24-11-6-4-7-12-24)22-28(32)29(21-26-15-10-20-33-26)19-18-25-13-8-5-9-14-25/h4-17,20,23H,3,18-19,21-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,31,15,30,32,14,16,21,29,33,13,17,20,27,26,11,10,22,18,6,3,28,12,19,24,7,9,5,25,8,23/E:(6,7)(8,9)(11,12)(13,14)/rA:33cCCCCNCCONCCCCCCCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7465 |
Area: | 690.235 |
Solvation: | -4.50939 |
Coulombic: | -43.5834 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 444.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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