58785629 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 55 56 57 58 59 60 61 62 63 64 65 66 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 9 12 11 22 30 7 9 11 9 13 23 28 29 8 36 37 10 38 39 15 16 12 14 20 21 40 17 41 18 42 19 43 24 25 22 44 22 45 46 47 48 49 50 51 26 27 26 52 27 53 54 55 56 57 58 59 60 61 31 32 33 62 34 63 35 64 35 65 66 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 11 14 41 17 2 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 55 56 57 58 59 60 61 62 63 64 65 66 3.8366 4.8535 10.8751 5.3147 5.2215 2.866 6.3092 6.897 4.8147 7.8916 4.6456 3.732 4.6337 2.866 8.4793 8.2983 2.866 9.4739 9.2928 5.0404 3.6392 9.8806 2.866 2 3.732 2 3.732 2 3.732 11.4629 12.4574 11.0562 13.0452 11.644 12.6385 6.1384 6.8665 7.0679 6.3398 5.2503 2.3291 8.2272 7.9339 9.8383 9.545 5.6068 5.2926 4.474 3.5744 3.0226 3.704 1.4631 4.269 1.4631 4.269 1.69 1.4631 2.31 3.422 4.269 4.042 12.7096 10.4396 13.6618 11.3918 13.0029 1.5752 -0.8042 1.2035 0.9171 2.6967 -3.9193 0.8126 1.6216 1.7832 1.5171 0.174 0.5807 3.5057 0.0807 2.3261 0.6036 -0.9193 2.2216 0.499 4.4193 3.4012 1.308 -2.9193 -1.4193 -1.4193 -2.4193 -2.4193 -4.4193 -4.4193 2.0125 1.908 2.9261 2.717 3.7351 3.6306 0.2166 0.5408 2.2176 1.8934 3.5705 0.3907 2.8925 0.102 2.7232 -0.0674 4.1671 4.9857 4.6714 4.0178 3.3364 2.7846 -1.1093 -1.1093 -2.7293 -2.7293 -3.8823 -4.7293 -4.9562 -4.9562 -4.7293 -3.8823 1.3416 2.9909 2.6522 4.3015 4.1322 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 15 16 17 17 18 19 23 23 24 25 30 30 31 32 33 34 15 16 18 19 24 25 22 22 26 27 26 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003060C0000000000000015000001E00000000000C2CC1980433C683000400A802255274028208012122000988004E6CC80E2622C4B99F8F3828E4C611D8E98790C0800E28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[[4-(dimethylamino)phenyl]methylene]-2-isopropylimino-3-[2-(4-phenoxyphenyl)ethyl]oxazolidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-(4-phenoxyphenyl)ethyl]-2-propan-2-ylimino-4-oxazolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-(4-phenoxyphenyl)ethyl]-2-propan-2-ylimino-1,3-oxazolidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-(4-phenoxyphenyl)ethyl]-2-propan-2-ylimino-1,3-oxazolidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-(4-phenoxyphenyl)ethyl]-2-propan-2-ylimino-1,3-oxazolidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[4-(dimethylamino)benzylidene]-2-isopropylimino-3-[2-(4-phenoxyphenyl)ethyl]oxazolidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31N3O3/c1-21(2)30-29-32(28(33)27(35-29)20-23-10-14-24(15-11-23)31(3)4)19-18-22-12-16-26(17-13-22)34-25-8-6-5-7-9-25/h5-17,20-21H,18-19H2,1-4H3/b27-20+,30-29? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JPCXLWBKWULUHM-QJQMQFKPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.23654186 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N=C1N(C(=O)C(=CC2=CC=C(C=C2)N(C)C)O1)CCC3=CC=C(C=C3)OC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N=C1N(C(=O)/C(=C\C2=CC=C(C=C2)N(C)C)/O1)CCC3=CC=C(C=C3)OC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 469.23654186 35 0 0 0 1 1 0 0 1 -1