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Chemical ID: 5996911
Chemical ID:
5996911
Name [?]:
[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-tert-butylphenyl)-methanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2c3nc(no3)c4cccc(c4)OC
InChi [?]:
InChI=1/C24H27N3O3/c1-24(2,3)18-12-10-16(11-13-18)23(28)27-14-6-9-20(27)22-25-21(26-30-22)17-7-5-8-19(15-17)29-4/h5,7-8,10-13,15,20H,6,9,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,25,15,24,26,16,7,9,6,10,14,28,8,23,5,27,17,20,18,11,2,19,21,13,12,29,22/E:(1,2,3)(10,11)(12,13)/rA:30cCCCCCCCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.087 |
Area: | 642.006 |
Solvation: | -3.96314 |
Coulombic: | -39.1818 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.49 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.76 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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