16196985 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 35 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 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 20 20 20 21 21 22 22 23 23 23 26 26 27 27 28 29 29 30 30 31 31 32 24 11 14 11 15 19 26 58 19 23 48 25 27 53 25 28 10 12 13 33 11 34 35 36 14 37 16 17 19 18 38 39 21 40 22 41 20 42 43 26 44 45 24 46 24 47 25 49 50 51 52 28 29 30 31 54 32 55 32 56 57 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 12 13 33 1 1 11 2 10 3 36 2 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 13.7619 7.7619 7.7619 8.2619 8.2619 6.7619 4.6783 4.6783 9.7619 9.2619 8.2619 9.2619 10.7619 8.2619 8.2619 11.2619 11.2619 7.7619 7.7619 8.2619 12.2619 12.2619 6.2619 12.7619 5.2619 7.7619 3.732 3.732 2.866 2.866 2 2 10.0719 9.1542 9.8445 8.5719 9.5719 8.7368 8.7368 10.9519 10.9519 7.2869 7.2869 8.7368 8.7368 12.5719 12.5719 6.4519 6.8445 6.1542 7.2869 7.2869 4.8709 2.866 2.866 1.4631 1.4631 7.9519 1.3035 1.3035 -0.4286 3.9016 -4.7587 3.0355 4.7063 3.0968 1.3035 0.4375 0.4375 2.1695 1.3035 2.1695 -1.2946 2.1695 0.4375 -2.1606 3.0355 -3.0266 2.1695 0.4375 3.9016 1.3035 3.9016 -3.8927 4.4016 3.4016 4.9016 2.9016 4.4016 3.4016 1.8404 -0.1731 0.2254 -0.0995 2.7064 -1.6931 -0.8961 2.7064 -0.0995 -1.7621 -2.5591 -3.4252 -2.6281 2.7064 -0.0995 2.4986 4.1136 4.5122 -3.4941 -4.2912 5.2956 5.5216 2.2816 4.7116 3.0916 -5.2956 8 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 11 13 13 16 17 21 22 27 27 28 29 30 31 25 27 25 28 13 3 16 17 21 22 24 24 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 641 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000100000000000000000000000016000000030608000000000005801F400001E0050080001AD0CF19F0731D8B6C99600A8032772740282882DA132A40999A07874F89A78A2C09995B760086C9602DCCBB7D0C0E00E82000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,4<I>S</I>)-<I>N</I>-(1<I>H</I>-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2<I>H</I>-pyran-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-oxidanylbutoxy)-3,4-dihydro-2H-pyran-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,4S)-N-(1H-benzimidazol-2-ylmethyl)-4-(4-bromophenyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26BrN3O4/c25-18-9-7-16(8-10-18)17-13-21(32-23(14-17)31-12-4-3-11-29)24(30)26-15-22-27-19-5-1-2-6-20(19)28-22/h1-2,5-10,13,17,23,29H,3-4,11-12,14-15H2,(H,26,30)(H,27,28)/t17-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NISDPNOGGXRBPY-HXOBKFHXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.11067 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26BrN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C=C(OC1OCCCCO)C(=O)NCC2=NC3=CC=CC=C3N2)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](C=C(O[C@@H]1OCCCCO)C(=O)NCC2=NC3=CC=CC=C3N2)C4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.11067 32 2 2 0 0 0 0 0 1 -1