ChemDB: Chemical Search
Download
Chemical ID: 6014502
Chemical ID:
6014502
Name [?]:
N-[[benzyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-N-isobutyl-3-phenyl-prop-2-enamide
SMILES [?]:
Cc1ccc(o1)CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C28H32N2O3/c1-22(2)18-29(27(31)17-15-24-10-6-4-7-11-24)21-28(32)30(19-25-12-8-5-9-13-25)20-26-16-14-23(3)33-26/h4-17,22H,18-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,31,13,30,32,12,14,29,33,11,15,3,27,4,26,20,9,7,18,21,2,28,10,5,24,16,19,8,25,17,6/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:33nCCCCCOCNCCCCCCCCOCNCCCCCOCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6783 |
Area: | 693.645 |
Solvation: | -4.66286 |
Coulombic: | -43.267 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 444.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|