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Chemical ID: 5914577
Chemical ID:
5914577
Name [?]:
N-benzyl-2-[3-ethoxypropyl-[2-(4-fluorophenyl)acetyl]-amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C27H31FN2O3S/c1-2-33-16-7-15-29(26(31)18-22-11-13-24(28)14-12-22)21-27(32)30(20-25-10-6-17-34-25)19-23-8-4-3-5-9-23/h3-6,8-14,17H,2,7,15-16,18-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,22,5,14,18,21,29,33,30,32,6,4,23,27,12,19,8,28,13,31,20,25,9,34,7,11,26,10,3,24/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCCOCCCNCCONCCCCCCCCCCCCSCOCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;d25;s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2151 |
Area: | 750.712 |
Solvation: | -6.55271 |
Coulombic: | -46.434 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 3.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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