68984756 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 51 52 53 54 9 9 8 8 8 8 8 7 7 6 6 6 6 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 15 15 16 17 17 18 19 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 31 31 32 32 30 30 13 19 18 28 22 27 16 30 20 11 20 36 12 13 13 14 17 12 33 34 19 16 35 20 22 23 18 21 37 21 38 39 24 25 40 26 41 26 42 43 29 44 45 31 46 47 48 49 50 51 32 52 53 54 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 51 52 53 54 2.5626 3.4286 6.8357 6.0267 3.5823 4.2947 3.7634 5.3457 5.2177 6.0267 4.9389 5.5267 6.0267 5.1607 5.1646 5.1607 6.8927 6.0267 6.5267 4.7579 6.8927 4.5768 6.1591 4.9836 6.5659 5.9781 2.9945 6.8927 2 3.4286 6.8927 7.7588 4.4249 4.5082 4.6238 5.9623 7.4297 6.8911 7.4297 6.5236 4.6191 7.1825 6.2303 3.5518 2.8236 7.5033 7.1048 1.9352 1.3834 2.0648 3.9656 6.3558 7.7588 8.2957 -3.4055 -1.9055 0.1823 -4.4055 5.2829 -3.4055 3.5604 2.8559 0.1823 -1.4055 1.9423 1.1333 -0.4055 -1.9055 4.5784 -2.9055 -1.9055 -3.4055 1.1333 3.6649 -2.9055 5.3874 4.683 6.301 5.5965 6.4055 6.0919 -4.9055 5.9874 -2.9055 -5.9055 -6.4055 2.289 1.4963 -1.5955 2.9207 -1.5955 1.6349 -3.2155 4.1814 6.8026 5.6613 6.9719 6.3637 6.6879 -5.0132 -4.3229 6.604 5.9226 5.3708 -2.5955 -6.2155 -7.0255 -6.0955 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 10 12 14 15 15 16 17 18 22 23 24 25 13 19 12 13 14 17 19 16 22 23 18 21 21 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B398000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CE19E16328692C81440A8032D72D4048288202F62200888A1BFACD80F66BE84B53B9F396AE6E6119AA987FAFC3ECE20000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-[4-allyloxy-3-(difluoromethoxy)phenyl]oxazol-4-yl]methyl]-2-ethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-[3-(difluoromethoxy)-4-prop-2-enoxyphenyl]-4-oxazolyl]methyl]-2-ethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-[3-(difluoromethoxy)-4-prop-2-enoxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-[3-(difluoromethoxy)-4-prop-2-enoxyphenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-[3-[bis(fluoranyl)methoxy]-4-prop-2-enoxy-phenyl]-1,3-oxazol-4-yl]methyl]-2-ethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-[4-allyloxy-3-(difluoromethoxy)phenyl]oxazol-4-yl]methyl]-2-ethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22F2N2O5/c1-3-11-30-19-10-9-15(12-20(19)32-23(24)25)22-27-16(14-31-22)13-26-21(28)17-7-5-6-8-18(17)29-4-2/h3,5-10,12,14,23H,1,4,11,13H2,2H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JSMHLDDHBXBATN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.14967813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22F2N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OCC=C)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OCC=C)OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.14967813 32 0 0 0 0 0 0 0 1 -1