912674 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 8 7 7 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 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 3 7 7 9 9 5 6 21 22 7 23 24 10 11 9 12 14 15 25 16 26 13 27 17 20 18 28 19 29 19 30 18 31 32 33 34 35 36 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 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 5.3511 4.0421 5.6602 4.1701 3.7634 3.5823 4.3511 4.8511 4.8511 2.5878 3.989 3.9851 3.9851 5.7172 2 3.4013 4.8511 5.7172 2.4067 3.1191 4.6841 4.6008 3.2494 3.3327 2.3356 4.6056 3.4482 6.2541 1.3834 3.6534 4.8511 6.2541 2.0423 2.8091 2.5822 3.4291 0.1424 -0.8087 -0.8087 1.8649 0.9514 2.6739 0.1424 -2.3965 -1.3965 2.5694 3.5875 -2.8965 -3.8965 -2.8965 3.3784 4.3965 -4.3965 -3.8965 4.292 -4.3965 1.5182 2.3109 1.2981 0.5054 2.003 3.6523 -2.5865 -2.5865 3.3136 4.9629 -5.0165 -4.2065 4.7936 -3.8596 -4.7065 -4.9334 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 6 6 8 8 10 11 12 13 14 15 16 17 3 7 7 9 9 10 11 12 14 15 16 13 17 18 19 19 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 291 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200000000000000000000000000000016000000030600000000000000001D000001E00040000000C00819B00331086181000A902237236008280092000A02988213004988828B280991184200864850288880798C8E08E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(m-tolyl)-5-(2-phenylethyl)-1,2,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(m-tolyl)-5-phenethyl-1,2,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O/c1-13-6-5-9-15(12-13)17-18-16(20-19-17)11-10-14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRRGWMZHAFEENQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C2=NOC(=N2)CCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C2=NOC(=N2)CCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.126263138 20 0 0 0 0 0 0 0 1 -1