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Chemical ID: 5916958
Chemical ID:
5916958
Name [?]:
2-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)propanamide
SMILES [?]:
CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)C(C)Cl
InChi [?]:
InChI=1/C26H37ClN2O5S/c1-6-34-15-7-13-29(26(31)20(3)27)18-25(30)28(17-22-10-8-19(2)35-22)14-12-21-9-11-23(32-4)24(16-21)33-5/h8-11,16,20H,6-7,12-15,17-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,30,34,23,21,2,5,27,15,26,16,13,6,12,4,19,24,8,28,33,14,25,17,18,9,31,35,11,7,10,32,22,20,3,29/rA:35cCCOCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCl/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;s28;s7;d31;s31;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H37ClN2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4165 |
Area: | 795.776 |
Solvation: | -8.47791 |
Coulombic: | -55.8291 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 525.101 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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