10220503 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 12 13 16 8 16 26 5 6 7 19 6 8 20 21 22 9 10 23 24 11 12 14 25 13 27 28 15 29 30 15 31 32 17 18 33 34 35 36 37 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 19 1 1 5 4 6 8 20 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 6.9103 2 3.732 5.0981 4.5981 5.5981 5.0981 3.732 5.9641 4.232 6.9103 5.9641 7.4939 4.232 5.0981 2.866 2.866 2 5.9191 4.7585 6.1807 5.7057 3.1215 3.52 3.6951 4.269 7.4477 6.6593 7.9548 7.9548 3.6951 5.0981 3.4766 3.0781 2.31 1.4631 1.69 -3.4878 1.683 1.683 -0.683 0.183 0.183 -1.683 0.683 -2.183 -2.183 -1.8783 -3.183 -2.683 -3.183 -3.683 2.183 3.183 3.683 -0.903 0.7819 -0.029 0.7936 0.7907 0.1004 -1.873 1.993 -1.569 -1.3114 -3.0977 -2.2683 -3.493 -4.303 3.0753 3.7656 4.22 3.993 3.1461 6 6 8 8 8 8 8 8 4 5 7 7 9 10 12 14 19 8 9 10 12 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E0723000000000000000000000001800000120000000300000000000000048010000001E00100000000D04E19806320682C004008802215210000208002020000888810E08880C262284B11A863820A4D61188A80790C0F00E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]methyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[(1<I>R</I>,2<I>R</I>)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[(1R,2R)-2-coumaran-4-ylcyclopropyl]methyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTOIAAWZLUQTIO-GXFFZTMASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.141578849 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H19NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 245.141578849 18 2 2 0 0 0 0 0 1 -1