20906170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 19 19 19 20 21 22 22 23 24 25 25 26 27 27 16 17 14 8 20 22 27 24 27 9 10 13 11 12 14 18 11 28 29 12 30 31 32 33 34 35 15 36 37 16 38 39 40 41 42 18 43 44 21 20 23 25 21 45 23 24 46 26 26 47 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 6.0227 4.0337 7.5931 12.051 12.051 3.4013 4.2147 6.924 2.8135 4.3958 3.2202 4.8025 2.9945 4.6215 2 5.616 7.0172 7.424 9.3727 8.5067 8.4021 11.1047 10.2387 11.1047 9.3727 10.2387 12.6346 2.3828 2.2995 4.9974 4.3525 2.6186 3.2635 5.2332 5.3165 3.5961 2.9513 2.0648 1.3834 1.9352 6.2176 5.5727 7.6188 6.974 8.8629 10.2387 8.8358 10.2387 13.0954 13.0954 -0.2781 -0.0691 -2.9054 -2.6939 -4.3034 3.4806 1.6535 -2.1622 2.6716 3.376 1.758 2.4625 4.3941 0.7399 4.4986 0.6354 -0.3827 -1.2962 -2.9986 -2.4986 -1.5041 -2.9986 -2.4986 -3.9986 -3.9986 -4.4986 -3.4986 3.1176 2.3249 3.526 3.9945 1.608 1.1395 2.0165 2.8092 4.5441 5.0126 5.1152 4.5634 3.882 0.7854 1.2539 -0.2327 0.2358 -1.0893 -1.8786 -4.3086 -5.1186 -3.9134 -3.0839 8 8 8 8 8 8 8 8 8 8 8 3 3 8 18 19 19 20 22 22 24 25 8 20 18 21 23 25 21 23 24 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001624000003C400000000000004801C000001E00040000000C0CE19E07328E93100400A903A57252068208002422002898217EECDA1F663A84B59EB331A266C6199EE9C7DAECBCCE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methoxy]-1-(4-ethylpiperazin-1-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)-3-isoxazolyl]methoxy]-1-(4-ethyl-1-piperazinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-ethylpiperazin-1-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-ethylpiperazin-1-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-ethylpiperazin-1-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methoxy]-1-(4-ethylpiperazino)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N3O5/c1-2-21-5-7-22(8-6-21)19(23)12-24-11-15-10-17(27-20-15)14-3-4-16-18(9-14)26-13-25-16/h3-4,9-10H,2,5-8,11-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FMWVFPKAQDTBER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.16377084 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)COCC2=NOC(=C2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C(=O)COCC2=NOC(=C2)C3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 373.16377084 27 0 0 0 0 0 0 0 1 -1