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Chemical ID: 5916858
Chemical ID:
5916858
Name [?]:
N-butyl-3-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2,2-dimethyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C27H39ClN2O4S/c1-7-8-14-30(26(32)27(3,4)19-28)18-25(31)29(17-22-11-9-20(2)35-22)15-13-21-10-12-23(33-5)24(16-21)34-6/h9-12,16H,7-8,13-15,17-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,32,33,21,19,2,3,25,13,24,14,11,4,10,17,22,6,34,26,12,23,15,16,7,29,31,35,9,5,8,30,20,18,27/E:(3,4)/rA:35nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s26;s5;d29;s29;s31;s31;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H39ClN2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4805 |
Area: | 781.856 |
Solvation: | -7.06589 |
Coulombic: | -48.5711 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 523.128 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.66 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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