67228640 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 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 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 10 16 15 17 9 15 35 15 20 6 7 9 8 12 10 27 28 11 29 30 13 11 31 14 32 14 33 34 21 36 37 18 20 19 22 23 24 38 39 40 41 25 42 26 43 44 45 46 26 47 48 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 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 43 44 45 46 47 48 10.9624 5.6527 7.4323 6.4617 8.2983 8.2983 9.1922 9.1922 7.4323 10.0983 10.0983 7.4323 6.5662 6.5662 6.5662 11.8303 4.9836 3.989 3.4013 5.4836 12.6944 3.5823 2.4067 3.808 2.5878 2 8.7876 9.5859 9.5859 8.7876 10.634 7.4323 6.0293 6.0293 7.9692 12.2307 11.4336 5.2314 12.3824 13.2302 13.0065 3.9467 2.0423 3.2416 4.0602 4.3744 2.3356 1.3834 0.6857 -0.3834 -0.2901 -1.7846 1.2099 2.2099 0.6752 2.7446 0.7099 1.1891 2.2307 2.7099 1.2099 2.2099 -0.7901 1.1824 -1.1265 -1.022 -1.831 -1.9925 0.6791 -0.1084 -1.7265 -2.7446 -0.0039 -0.8129 0.2054 0.1962 3.2236 3.2143 2.5428 3.3299 0.8999 2.5199 -0.6001 1.6558 1.6589 -2.5589 0.1433 0.367 1.2148 0.3931 -2.2281 -2.9967 -3.311 -2.4924 0.5625 -0.7481 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 9 12 13 17 18 18 19 22 23 25 15 17 15 20 6 9 12 13 14 14 20 19 22 23 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 495 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016000000030608000000000000081D000001E00100000000C0CE19A063FD492C81440A802B47774048288293F622009D801AB6CC98E2632C0BDB98F31086CD60358E9A7B8C8A08E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-(o-tolyl)oxazol-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-(2-methylphenyl)-2-oxazolamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-(2-methylphenyl)-1,3-oxazol-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-(2-methylphenyl)-1,3-oxazol-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(7-ethoxy-5,8-dihydronaphthalen-1-yl)-5-(2-methylphenyl)-1,3-oxazol-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7-ethoxy-5,8-dihydronaphthalen-1-yl)-[5-(o-tolyl)oxazol-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O2/c1-3-25-17-12-11-16-8-6-10-20(19(16)13-17)24-22-23-14-21(26-22)18-9-5-4-7-15(18)2/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZAONQYDXQUZHEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CCC2=C(C1)C(=CC=C2)NC3=NC=C(O3)C4=CC=CC=C4C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CCC2=C(C1)C(=CC=C2)NC3=NC=C(O3)C4=CC=CC=C4C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.168127949 26 0 0 0 0 0 0 0 1 -1