ChemDB: Chemical Search
Download
Chemical ID: 6023255
Chemical ID:
6023255
Name [?]:
N-allyl-N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3-phenyl-propanamide
SMILES [?]:
C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCc4ccccc4
InChi [?]:
InChI=1/C27H28N2O4S/c1-2-14-28(26(30)13-11-21-7-4-3-5-8-21)19-27(31)29(18-23-9-6-15-34-23)17-22-10-12-24-25(16-22)33-20-32-24/h2-10,12,15-16H,1,11,13-14,17-20H2
InChi Info:
AuxInfo=1/0/N:1,2,32,31,33,22,30,34,21,11,28,12,27,3,23,15,9,19,5,17,29,10,20,13,14,25,6,4,8,26,7,18,16,24/E:(4,5)(7,8)/rA:34nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O4S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9072 |
Area: | 729.064 |
Solvation: | -5.31944 |
Coulombic: | -52.8342 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.27 |
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 |
---|