Synthesis of 3-substituted coumarins. Reactions of o-hydroxybenzaldehydes 18 with activated methylene compounds 35 catalyzed by Bronsted acid ionic liquid (BAIL) and 1-(4-sulfonic acid)butyl-3-methylimidazolium hydrogen sulfate [(CH2)4SO3HMIM][HSO4] in water lead to 3-substituted coumarin derivativ...
Molecular Weight:289.4g/mol Molecular Formula:C15H15NO3S Compound Is Canonicalized:True Exact Mass:1.8 XLogP3-AA:289.07726451 Monoisotopic Mass:289.07726451 Complexity:433 Rotatable Bond Count:4 Hydrogen Bond Donor Count:0 Hydrogen Bond Acceptor Count:4 Topological Polar Surface Area:72.5 Heavy Atom ...
Molecular Weight:286.719g/mol Molecular Formula:C14H11ClN4O Compound Is Canonicalized:True XLogP3-AA:286.0621387 Monoisotopic Mass:286.0621387 Complexity:525 Rotatable Bond Count:1 Hydrogen Bond Donor Count:2 Hydrogen Bond Acceptor Count:3 Topological Polar Surface Area:70.2 Heavy Atom Count::20 ...
The asymmetric unit of the title compound, C(32)H(38)N(2)O(5)路2C(2)H(6)O, contains one main mol-ecule and two solvent mol-ecules, which inter-act via inte... G Narayan,NP Rath,S Das 被引量: 4发表: 0年 catena-Poly[[diaqua-[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl...
Fig. 5: Computational analysis of the C-O bond cleavage of compound 1a. a Proposed two pathways. b Computational analysis of path A (unit: kcal/mol). c Computational analysis of path B (unit: kcal/mol). Full size image The success of this one-pot, multi-step reaction towards pyrimidine...
MGL Tools 1.5.6 used to add Kollman charge, polar hydrogen bonds, and margin non-polar hydrogen bonds before molecular docking analysis (Fig. 4). Table 2 Sequence ID, pocket amino acid residues (atom) of the target proteins (Dihydrofolate reductase (DHFR) and Dehydrosqualene synthase (DHSS)...
MGL Tools 1.5.6 used to add Kollman charge, polar hydrogen bonds, and margin non-polar hydrogen bonds before molecular docking analysis (Fig. 4). Table 2 Sequence ID, pocket amino acid residues (atom) of the target proteins (Dihydrofolate reductase (DHFR) and Dehydrosqualene synthase (DHSS)...
3D Mol Similar4H-3,1-Benzoxazin-4-one, 2-(trifluoromethyl)-Iupac Name:2-(trifluoromethyl)-3,1-benzoxazin-4-oneCAS No.: 16062-71-8Molecular Weight:215.1287696Modify Date.: 2022-11-09 21:32Request For Quotation1. Names and Identifiers 1.1 Name 4H-3,1-Benzoxazin-4-one, 2-(...
Molecular Weight:570.767g/mol Molecular Formula:C34H50O7 Compound Is Canonicalized:True Exact Mass:6.4 XLogP3-AA:570.35565393 Monoisotopic Mass:570.35565393 Complexity:1200 Rotatable Bond Count:6 Hydrogen Bond Donor Count:2 Hydrogen Bond Acceptor Count:7 Topological Polar Surface Area:118 Heavy Atom ...
Molecular Weight:152.23344g/mol Molecular Formula:C10H16O Compound Is Canonicalized:True Exact Mass:2.2 XLogP3-AA:152.120115130 Monoisotopic Mass:152.120115130 Complexity:189 Rotatable Bond Count:1 Hydrogen Bond Donor Count:0 Hydrogen Bond Acceptor Count:1 Topological Polar Surface Area:17.1 Heavy Atom ...