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Chemical ID: 7964807
Chemical ID:
7964807
Name [?]:
1-[5-[2-(4-bromophenyl)-6-(p-tolyl)-4-pyridyl]-2-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILES [?]:
Cc1ccc(cc1)c2cc(cc(n2)c3ccc(cc3)Br)C4=NN(C(O4)c5ccccc5)C(=O)C
InChi [?]:
InChI=1/C28H22BrN3O2/c1-18-8-10-20(11-9-18)25-16-23(17-26(30-25)21-12-14-24(29)15-13-21)27-31-32(19(2)33)28(34-27)22-6-4-3-5-7-22/h3-17,28H,1-2H3/t28-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,34,29,28,30,27,31,3,7,4,6,15,19,16,18,9,11,2,32,5,14,26,10,17,8,12,21,24,20,13,22,23,33,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/it:im/rA:34cCCCCCCCCCCCCNCCCCCCBrCNNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s22;s23;s21s24;s24;s26;d27;s28;d29;d26s30;s23;d32;s32;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2012;.0244,-2.0665,-1.2147;.0396,-2.7723,-.0132;.0359,-2.0796,1.1959;.0229,-.6995,1.1976;.0592,-4.2558,-.0214;.0686,-4.9494,1.1846;.0871,-6.3479,1.165;.0955,-6.9943,-.0758;.0851,-6.2291,-1.2374;.0622,-4.9043,-1.178;.0943,-6.9031,-2.5589;.1073,-8.2947,-2.6339;.1153,-8.9169,-3.8655;.1109,-8.1612,-5.0253;.098,-6.7788,-4.9562;.0841,-6.147,-3.7295;.1232,-9.0205,-6.7097;.0981,-7.1234,2.4234;.0861,-6.5866,3.5997;.1007,-7.5809,4.5888;.1243,-8.8596,3.8574;.116,-8.4751,2.4749;-1.1012,-9.6748,4.1808;-2.2881,-9.0418,4.4996;-3.4122,-9.7896,4.7962;-3.3497,-11.1703,4.7736;-2.1631,-11.8033,4.4539;-1.0401,-11.0555,4.1531;.0951,-7.4041,5.9249;.1101,-8.366,6.6642;.0702,-6.0116,6.5006;
Chemical Details
Atom Count
Formula: | C10H14ClNO |
All Atoms: | 56 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.8479 |
Area: | 718.164 |
Solvation: | -3.10615 |
Coulombic: | -34.7792 |
Bond Count [?]
All: | 60 |
Single: | 46 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 512.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 8.19 |
LogP (Chemaxon): | 7.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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