16192072 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 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 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 1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 21 24 24 25 25 26 26 27 27 28 28 29 7 12 14 22 23 13 14 15 6 22 23 8 10 30 9 31 32 11 33 34 13 35 36 12 37 38 39 40 41 42 16 43 44 45 17 46 47 22 48 49 19 20 50 51 21 52 53 23 54 55 24 56 57 25 26 27 58 28 59 29 60 29 61 62 1 1 2 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 1 8 10 30 3 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 16.6591 12.3289 8.8173 13.195 9.6263 8.6482 15.793 15.793 16.6591 14.927 17.5251 17.5251 14.061 12.3289 13.195 11.4629 10.5969 6.5659 5.5714 7.1537 4.9836 9.7309 8.1482 3.989 3.4013 3.5823 2.4067 2.5878 2 15.793 15.581 15.1825 17.0576 16.2605 14.5285 15.3255 18.1357 17.7371 17.7371 18.1357 14.4595 13.6625 12.575 13.195 13.815 11.0644 11.8614 10.9954 10.1984 6.395 7.1231 5.7422 5.0141 7.3246 6.5964 4.8127 5.5408 3.6534 3.9467 2.0423 2.3356 1.3834 0.2249 1.7249 0.6317 0.2249 -0.7696 -0.9775 0.7249 1.7249 2.2249 0.2249 1.7249 0.7249 0.7249 0.7249 -0.7751 0.2249 0.7249 -0.816 -0.7114 -0.0069 -1.5204 0.2249 -0.1115 -1.4159 -2.2249 -0.5024 -2.1204 -0.3978 -1.2069 0.1049 2.3076 1.6173 2.6999 2.6999 -0.25 -0.25 1.6173 2.3076 0.1423 0.8326 1.1999 1.1999 -0.7751 -1.3951 -0.7751 -0.25 -0.25 1.1999 1.1999 -1.4119 -1.0878 -0.1154 -0.4396 0.589 0.2648 -2.1164 -1.7922 -2.7913 -0.0008 -2.622 0.1686 -1.1421 8 8 8 8 8 3 8 8 8 8 8 8 3 3 5 5 6 7 24 24 25 26 27 28 22 23 6 22 23 10 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07B300000000000000000000000000000016000000034400000000000000001C000001E00080000000C14E19A06320083000440AA02217210001200002800001A88013800880820328091108E2000268E00888807BFC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2-tetrahydropyran-2-ylethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[2-(2-oxanyl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-<I>N</I>-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-N-[2-(oxan-2-yl)ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(2-tetrahydropyran-2-ylethyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H33N3O3/c1-26(17-16-20-12-7-8-18-28-20)23(27)15-14-22-25-24-21(29-22)13-6-5-11-19-9-3-2-4-10-19/h2-4,9-10,20H,5-8,11-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PIBTVILFZPGVNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.25219192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H33N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1CCCCO1)C(=O)CCC2=NN=C(O2)CCCCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCC1CCCCO1)C(=O)CCC2=NN=C(O2)CCCCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.25219192 29 1 0 1 0 0 0 0 1 -1