52177120 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 16 10 13 6 10 28 12 13 32 7 8 22 9 23 24 25 26 27 11 13 15 29 14 30 31 17 18 16 33 34 19 35 20 36 21 37 21 38 39 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 6 4 7 8 22 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 7.2437 5.4641 2.866 4.5981 3.732 5.4641 5.4641 6.3301 6.3301 4.5981 6.4347 2.866 3.732 2.866 7.4128 7.9128 3.732 2 3.732 2 2.866 5.4641 5.252 4.8535 6.0201 6.8671 6.6401 4.0611 5.9739 2.654 2.2554 4.269 7.665 8.5294 4.269 1.4631 4.269 1.4631 2.866 2.992 -0.1012 0.3988 1.3988 -1.1012 1.8988 2.8988 1.3988 3.3988 0.3988 4.3933 -1.6012 -0.1012 -2.6012 4.6012 3.7352 -3.1012 -3.1012 -4.1012 -4.1012 -4.6012 1.2788 3.4814 2.7911 0.8618 1.0888 1.9357 1.7088 4.8082 -1.0186 -1.7089 -1.4112 5.1676 3.6704 -2.7912 -2.7912 -4.4112 -4.4112 -5.2212 8 8 5 8 8 8 8 8 8 8 8 8 1 1 6 9 11 14 14 15 17 18 19 20 9 16 4 11 15 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 353 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320482C004408802A95290008208002420000888818E0CC80C663A84B53B963928E6D61188A98798C8208E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-N'-[(1R)-2-(2-furyl)-1-methyl-ethyl]oxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[(2R)-1-(2-furanyl)propan-2-yl]-N-(phenylmethyl)oxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-<I>N</I>&apos;-[(2<I>R</I>)-1-(furan-2-yl)propan-2-yl]oxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-N'-[(2R)-1-(furan-2-yl)propan-2-yl]oxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[(2R)-1-(furan-2-yl)propan-2-yl]-N-(phenylmethyl)ethanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-N'-[(1R)-2-(2-furyl)-1-methyl-ethyl]oxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18N2O3/c1-12(10-14-8-5-9-21-14)18-16(20)15(19)17-11-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3,(H,17,19)(H,18,20)/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKJOTUJOWFPGFN-GFCCVEGCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CO1)NC(=O)C(=O)NCC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](CC1=CC=CO1)NC(=O)C(=O)NCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.13174244 21 1 1 0 0 0 0 0 1 -1