49795821 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 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 26 26 27 27 28 28 29 29 30 30 31 31 32 11 12 20 27 25 27 7 9 12 11 15 42 8 10 11 9 33 34 35 36 37 38 39 13 14 40 41 16 17 18 19 21 43 22 44 20 45 23 46 25 24 47 24 48 25 49 26 28 29 50 51 30 52 31 53 32 54 32 55 56 2 2 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 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 7 5 8 10 11 3 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 11.2006 8.2438 15.611 15.611 9.4686 12.0667 10.3346 10.8346 9.9686 9.8346 11.2006 8.5027 7.7956 6.8296 12.9327 6.1225 6.5708 13.7987 12.9327 14.6647 5.1566 5.6049 13.7987 4.8978 14.6647 3.9318 16.1946 3.673 3.2247 2.7071 2.2588 2 11.3715 11.1446 10.2786 9.4316 9.2977 9.5246 10.3715 8.3034 7.5335 12.0667 6.283 7.0092 13.7987 12.3958 4.7182 5.4444 13.7987 16.6554 16.6554 4.1114 3.3852 2.5466 1.8204 1.4011 -1.1983 -0.423 0.1064 -1.503 0.8017 0.3017 0.3017 1.1677 1.6677 -0.5643 -0.1983 0.5429 1.25 0.9912 -0.1983 1.6983 0.0253 0.3017 -1.1983 -0.1983 1.4395 -0.2336 -1.6983 0.4735 -1.1983 0.2147 -0.6983 -0.7512 0.9218 -1.01 0.663 -0.3029 0.8577 1.7047 2.2047 1.9777 -0.2543 -1.1012 -0.8743 1.6056 1.8119 0.9217 2.2972 -0.4132 0.9217 -1.5083 1.8779 -0.8324 -2.3183 -1.113 -0.2836 -1.1896 1.5207 -1.6089 1.1014 -0.4634 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 14 14 15 15 16 17 18 19 20 21 22 23 26 26 28 29 30 31 10 16 17 18 19 21 22 20 23 25 24 24 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 685 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000005801200000003060C0000000000048015000001E00100000000C8CC1980732CE83C004008802255250008208002122000888018EEC881D6632C4B5BBB4302A66D619CEE807BCD8C38EC0400002000040008080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-methyl-1-[1-oxo-2-(4-phenylphenyl)ethyl]-2-azetidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)ethanoyl]azetidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N2O4/c1-26(25(30)27-21-11-12-22-23(16-21)32-17-31-22)13-14-28(26)24(29)15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,16H,13-15,17H2,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FIPRBTXEIOVFFK-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 2021.05.07 428.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC5=C(C=C4)OCO5 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 2021.05.07 428.17360725 32 1 0 1 0 0 0 0 1 -1