49790216 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 8 8 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 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 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 19 20 20 21 22 22 23 23 24 25 27 27 27 28 28 28 29 29 29 30 30 30 11 15 18 24 28 25 29 26 30 18 20 37 8 19 27 21 10 11 14 13 15 12 16 18 19 21 17 31 32 17 33 34 35 22 23 36 25 38 24 39 26 26 40 41 42 43 44 45 46 47 48 49 50 51 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 7.2764 6.3301 2.866 6.3301 4.5981 4.5981 8.5403 7.5898 6.3301 7.2764 6.3301 5.4641 7.587 5.4641 7.86 4.5981 4.5981 5.4641 8.5386 4.5981 7.0006 5.4641 3.732 3.732 5.4641 4.5981 9.3504 2 6.3301 3.732 5.4641 8.48 4.0611 4.0611 9.0396 6.3806 4.0611 6.001 3.1951 9.7139 9.8526 8.9868 2.31 1.4631 1.69 5.7101 6.3301 6.9501 3.422 3.1951 4.042 0.8708 -0.8245 -3.8245 -3.8245 -4.8245 -0.8245 4.7381 5.0488 2.1755 2.4802 1.1755 0.6755 3.4308 2.6755 1.6755 1.1755 2.1755 -0.3245 3.7381 -1.8245 4.2408 -2.3245 -2.3245 -3.3245 -3.3245 -3.8245 5.3245 -3.3245 -4.8245 -5.3245 3.2955 1.6755 0.8655 2.4855 3.3728 4.2419 -0.5145 -2.0145 -2.0145 4.8223 5.6881 5.8267 -2.7876 -3.0145 -3.8614 -4.8245 -5.4445 -4.8245 -4.7876 -5.6345 -5.8614 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 9 9 9 10 11 12 13 13 14 16 20 20 22 23 24 25 11 15 8 19 21 10 11 14 15 12 16 19 21 17 17 22 23 25 24 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B380000000000000000000000000000016240000030600000000000004801FC00001E00180000000C0CE19A063EC6D2C80440AA02BD77D400920C0035A20018D8212EECD80D27BECCF5DB86BD6AE7FC1DCAE987BCF9FF8E8040020A000840000080041400108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methyl-4-pyrazolyl)-N-(3,4,5-trimethoxyphenyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methylpyrazol-4-yl)-<I>N</I>-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O5/c1-25-11-13(10-23-25)17-12-30-20-15(17)6-5-7-16(20)22(26)24-14-8-18(27-2)21(29-4)19(9-14)28-3/h5-12H,1-4H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LOHYONMRKZZAAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.14812078 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H21N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NC4=CC(=C(C(=C4)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NC4=CC(=C(C(=C4)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.14812078 30 0 0 0 0 0 0 0 1 -1