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Chemical ID: 6945247
Chemical ID:
6945247
Name [?]:
3-butoxy-N-(6-butylbenzothiazol-2-yl)-benzamide
SMILES [?]:
CCCCc1ccc2c(c1)sc(n2)NC(=O)c3cccc(c3)OCCCC
InChi [?]:
InChI=1/C22H26N2O2S/c1-3-5-8-16-11-12-19-20(14-16)27-22(23-19)24-21(25)17-9-7-10-18(15-17)26-13-6-4-2/h7,9-12,14-15H,3-6,8,13H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,26,3,25,19,4,18,20,6,7,24,10,22,5,17,21,8,9,15,12,13,14,16,23,11/rA:27nCCCCCCCCCCSCNNCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s8d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N2O2S |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6557 |
Area: | 653.248 |
Solvation: | -3.67549 |
Coulombic: | -36.9485 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.21 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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