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Chemical ID: 5916790
Chemical ID:
5916790
Name [?]:
3-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-ethoxypropyl)-2,2-dimethyl-propanamide
SMILES [?]:
CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C27H39ClN2O5S/c1-6-35-15-8-13-30(26(32)27(2,3)20-28)19-25(31)29(18-22-9-7-16-36-22)14-12-21-10-11-23(33-4)24(17-21)34-5/h7,9-11,16-17H,6,8,12-15,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,34,23,21,2,27,5,26,15,16,13,6,12,4,28,19,24,8,35,14,25,17,18,9,30,32,36,11,7,10,31,22,20,3,29/E:(2,3)/rA:36nCCOCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;s24;d25;s26;d27;s25s28;s7;d30;s30;s32;s32;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H39ClN2O5S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4787 |
Area: | 806.64 |
Solvation: | -8.68729 |
Coulombic: | -55.5811 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 18 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 539.128 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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