68942764 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 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 16 17 19 20 21 21 22 23 23 24 24 25 10 15 17 18 16 20 15 18 34 18 22 19 41 42 8 9 26 27 10 11 12 28 29 16 13 30 13 31 32 17 19 21 20 33 22 23 36 24 35 37 25 38 25 39 40 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 2 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 9.1643 5.6527 9.1643 7.4323 6.4617 3.808 10.8964 10.8964 11.7624 10.0303 11.7624 12.6284 12.6284 3.989 8.2983 10.0303 4.9836 6.5662 3.4013 8.2983 3.5823 5.4836 2.4067 2.5878 2 10.2858 10.6843 11.3639 12.1609 11.7624 13.1654 13.1654 10.5673 7.4323 3.9467 7.7614 5.2314 2.0423 2.3356 1.3834 3.4436 4.4246 -0.728 -0.6348 1.272 -0.728 0.7665 1.7264 -1.728 -0.728 -2.228 -0.228 -0.228 -1.728 -0.728 0.0039 -0.228 0.772 0.1084 -0.228 0.8129 0.772 -0.9097 0.9744 0.7084 -1.0142 -0.2052 -1.6204 -2.3106 -2.703 -2.703 0.392 -2.038 -0.418 1.082 -1.348 -1.4113 1.082 1.5408 1.2099 -1.5806 -0.27 2.228 1.7912 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 14 14 17 19 21 23 24 17 18 18 22 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030408000000000000001C000001E00100000000C0CE19A063DD492C81440A802B47774048288293F622009D801AB6CC98E263AC0B5B98D31806ED60358E9E798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-aminophenyl)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)oxazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-aminophenyl)-N-[6-(1-cyclohexa-1,3-dienyl)-1,4-dioxin-2-yl]-2-oxazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-aminophenyl)-<I>N</I>-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3-oxazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-aminophenyl)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3-oxazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-aminophenyl)-N-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,3-oxazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-aminophenyl)oxazol-2-yl]-(6-cyclohexa-1,3-dien-1-yl-p-dioxin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17N3O3/c20-15-9-5-4-8-14(15)16-10-21-19(25-16)22-18-12-23-11-17(24-18)13-6-2-1-3-7-13/h1-2,4-6,8-12H,3,7,20H2,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDSYRGHOHKUBHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=CC=C1)C2=COC=C(O2)NC3=NC=C(O3)C4=CC=CC=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=CC=C1)C2=COC=C(O2)NC3=NC=C(O3)C4=CC=CC=C4N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.12699141 25 0 0 0 0 0 0 0 1 -1