45527908 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 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 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 5 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 14 14 15 16 16 17 18 18 18 19 20 20 22 22 23 23 24 24 24 25 26 27 27 27 8 12 9 13 6 10 21 18 21 40 15 10 11 16 9 11 17 19 28 13 29 30 31 32 15 21 33 34 19 17 35 36 20 37 38 39 22 23 25 41 26 42 25 26 27 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 14.2174 14.2174 10.6208 7.9671 6.5659 9.6427 11.5914 13.3235 13.3235 10.7254 12.4574 15.1235 15.1235 8.1482 9.1427 11.5914 12.4574 5.9781 9.8118 4.9836 7.5604 4.3958 4.5768 2.9945 3.4013 3.5823 2 12.4574 15.3325 15.7343 15.7343 15.3325 8.3191 7.5909 11.0545 12.4574 5.8072 6.5353 9.6829 6.3137 4.648 4.9413 3.0368 3.3301 2.0648 1.3834 1.9352 0.1729 2.2423 -0.7869 -1.7468 -0.7288 -0.9948 0.7076 0.7076 1.7076 0.2076 0.2076 0.6868 1.7284 -0.0243 -0.1288 1.7076 2.2076 -1.5378 0.6143 -1.4332 -0.8333 -2.2423 -0.5197 -1.2242 -2.1377 -0.4152 -1.1197 -0.4124 0.1031 0.7929 1.6223 2.3121 0.5717 0.2475 2.0176 2.8276 -2.1338 -1.8096 1.2208 -0.1624 -2.8087 -0.0181 -2.6393 0.1512 -0.5031 -1.0549 -1.7363 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 7 7 8 8 9 10 15 16 20 20 22 23 24 24 6 10 15 11 16 9 11 17 19 19 17 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 495 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 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 00000371E07B380000000000000000000000000000016000000034608000000000000091D000001E00140000000C0CE19E06328692D00400A903A57252008208002422002898A13EECDA0D263A84F59B8639AAE6D6198AE9C7DAFFFEEE6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-(p-tolylmethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-<I>N</I>-[(4-methylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N-[(4-methylphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-(4-methylbenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O4/c1-14-2-4-15(5-3-14)13-22-21(24)12-17-11-19(27-23-17)16-6-7-18-20(10-16)26-9-8-25-18/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GRGAUAMFMZZYNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.14230712 27 0 0 0 0 0 0 0 1 -1