ChemDB: Chemical Search
Download
Chemical ID: 6025563
Chemical ID:
6025563
Name [?]:
N-butyl-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3,5-dimethoxy-benzamide
SMILES [?]:
CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C28H33FN2O4S/c1-5-6-12-30(28(33)22-14-24(34-3)16-25(15-22)35-4)19-27(32)31(18-26-20(2)11-13-36-26)17-21-7-9-23(29)10-8-21/h7-11,13-16H,5-6,12,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,34,36,2,3,12,16,13,15,21,4,22,32,28,30,10,18,6,20,11,27,14,31,29,19,7,25,17,5,9,8,26,33,35,23/E:(3,4)(7,8)(9,10)(14,15)(24,25)(34,35)/rA:36nCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s29;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33FN2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8651 |
Area: | 698.332 |
Solvation: | -6.59323 |
Coulombic: | -53.0095 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 512.637 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.64 |
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 |
---|