ChemDB: Chemical Search
Download
Chemical ID: 6288940
Chemical ID:
6288940
Name [?]:
ethyl 2-[[1-oxo-2-(p-tolylcarbamoylmethyl)-5-isoquinolyl]oxy]propanoate
SMILES [?]:
CCOC(=O)C(C)Oc1cccc2c1ccn(c2=O)CC(=O)Nc3ccc(cc3)C
InChi [?]:
InChI=1/C23H24N2O5/c1-4-29-23(28)16(3)30-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-17-10-8-15(2)9-11-17/h5-13,16H,4,14H2,1-3H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,30,7,2,11,12,10,26,28,25,29,15,16,20,27,6,24,14,13,9,21,18,4,23,17,22,19,5,3,8/E:(8,9)(10,11)/rA:30cCCOCOCCOCCCCCCCCNCOCCONCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s13s17;d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8537 |
Area: | 651.638 |
Solvation: | -5.43725 |
Coulombic: | -64.6393 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.54 |
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 |
---|