24979917 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 35 8 8 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 18 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 27 28 28 29 8 11 14 18 19 22 19 20 21 22 23 48 9 12 13 10 30 31 11 15 14 32 33 34 35 36 37 16 17 38 17 39 40 19 41 42 22 43 44 45 46 47 24 25 26 27 28 49 29 50 51 52 53 29 54 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 2 9.8744 8.0622 8.0622 4.5981 6.3301 5.4641 10.458 9.8744 8.9282 8.9282 11.267 11.267 8.0622 8.0622 7.1962 7.1962 7.1962 7.1962 6.3301 5.4641 5.4641 4.5981 3.732 4.5981 2.866 3.732 3.732 2.866 10.4118 9.6234 11.6315 11.7686 10.9026 10.9026 11.7686 11.6315 8.0622 6.6592 6.6592 6.9841 6.5856 6.5422 6.9407 5.7741 4.9272 5.1541 6.001 5.135 2.3291 4.352 3.732 3.112 3.732 -4.75 2.9453 1.75 -0.25 -1.25 -0.25 -2.75 3.75 4.5547 4.25 3.25 4.3378 3.1622 2.75 4.75 3.25 4.25 1.25 0.25 -1.25 0.25 -1.75 -3.25 -2.75 -4.25 -3.25 -1.75 -4.75 -4.25 4.864 5.1216 3.8362 4.7022 4.8394 2.6606 2.7978 3.6638 5.37 2.94 4.56 1.8326 1.1423 -1.8326 -1.1423 0.7869 0.56 -0.2869 -3.06 -4.56 -2.94 -1.75 -1.13 -1.75 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 14 15 16 23 23 24 25 26 28 11 15 14 16 17 17 24 25 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800001000000000000000000000000120000000306000000000000048014000001E0050000001AC4CE1980632C683C00400880225525002820800212204088800CEECA80F6622C4B1BF97382AE4D611DAEA1790E0FC0E00002110000A40000000422000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methyl-phenyl)-2-[[2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]acetyl]-methyl-amino]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-benzofuran-7-yl)oxy]-1-oxoethyl]-methylamino]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3<I>H</I>-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methylphenyl)-2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-methylamino]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromanyl-2-methyl-phenyl)-2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanoyl-methyl-amino]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-bromo-2-methyl-phenyl)-2-[[2-(2,2-dimethylcoumaran-7-yl)oxyacetyl]-methyl-amino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25BrN2O4/c1-14-10-16(23)8-9-17(14)24-19(26)12-25(4)20(27)13-28-18-7-5-6-15-11-22(2,3)29-21(15)18/h5-10H,11-13H2,1-4H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUUGCTAXMFLFDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.09977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25BrN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)NC(=O)CN(C)C(=O)COC2=CC=CC3=C2OC(C3)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.09977 29 0 0 0 0 0 0 0 1 -1