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Chemical ID: 7964093
Chemical ID:
7964093
Name [?]:
1-[2-(2-chloro-6-methyl-3-quinolyl)-5-(p-tolyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILES [?]:
Cc1ccc(cc1)C2=NN(C(O2)c3cc4cc(ccc4nc3Cl)C)C(=O)C
InChi [?]:
InChI=1/C21H18ClN3O2/c1-12-4-7-15(8-5-12)20-24-25(14(3)26)21(27-20)17-11-16-10-13(2)6-9-18(16)23-19(17)22/h4-11,21H,1-3H3/t21-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,24,27,3,7,18,4,6,19,16,14,2,17,25,5,15,13,20,22,8,11,23,21,9,10,26,12/E:(4,5)(7,8)/it:im/rA:27cCCCCCCCCNNCOCCCCCCCCNCClCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8s11;s11;s13;d14;s15;d16;s17;d18;s15s19;d20;d13s21;s22;s17;s10;d25;s25;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6862,-1.2018;.0249,-2.0655,-1.2165;.0406,-2.773,-.0132;.0368,-2.0786,1.1977;.0229,-.6991,1.1982;.0606,-4.2507,-.0214;.0704,-4.9646,-1.0997;.0889,-6.33,-.7794;.0895,-6.3862,.6929;.0766,-5.0097,1.0982;1.3372,-7.0666,1.1941;2.401,-7.2461,.3571;3.5467,-7.8863,.8662;4.6787,-8.1049,.0646;5.7678,-8.7274,.5937;5.7745,-9.1511,1.9212;4.6948,-8.9558,2.7261;3.5513,-8.3162,2.2164;2.4763,-8.1105,2.9839;1.4088,-7.5085,2.5149;.0442,-7.2701,3.5613;6.9819,-8.9618,-.2677;.1031,-7.37,-1.6366;.118,-8.5064,-1.2115;.1005,-7.1214,-3.1229;
Chemical Details
Atom Count
Formula: | C17H18BrNO2 |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2045 |
Area: | 586.398 |
Solvation: | -2.45544 |
Coulombic: | -33.5418 |
Bond Count [?]
All: | 48 |
Single: | 38 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 379.839 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.84 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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