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Chemical ID: 6187478
Chemical ID:
6187478
Name [?]:
2-benzyl-5-butoxy-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)Cc3ccccc3
InChi [?]:
InChI=1/C20H23NO2/c1-2-3-14-23-19-11-7-10-18-17(19)12-13-21(20(18)22)15-16-8-5-4-6-9-16/h4-11H,2-3,12-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,21,20,22,8,19,23,9,7,12,13,4,17,18,11,10,6,15,14,16,5/E:(5,6)(8,9)/rA:23nCCCCOCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5559 |
Area: | 530.234 |
Solvation: | -2.69993 |
Coulombic: | -27.7838 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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