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Chemical ID: 6947369
Chemical ID:
6947369
Name [?]:
4-iodo-N-[3-(5-sec-butylbenzooxazol-2-yl)phenyl]-benzamide
SMILES [?]:
CCC(C)c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)c4ccc(cc4)I
InChi [?]:
InChI=1/C24H21IN2O2/c1-3-15(2)17-9-12-22-21(14-17)27-24(29-22)18-5-4-6-20(13-18)26-23(28)16-7-10-19(25)11-8-16/h4-15H,3H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,4,2,16,15,17,24,28,6,25,27,7,19,10,3,23,5,14,26,18,9,8,21,12,29,20,11,22,13/E:(7,8)(10,11)/rA:29cCCCCCCCCCCNCOCCCCCCNCOCCCCCCI/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;d11;s8s12;s12;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21IN2O2 |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8532 |
Area: | 657.615 |
Solvation: | -2.5872 |
Coulombic: | -39.2466 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 496.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.17 |
LogP (Chemaxon): | 7.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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