45527909 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 9 9 10 10 10 10 11 11 12 12 12 13 14 15 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 11 19 15 20 6 13 16 7 16 29 14 8 12 28 23 24 13 17 21 14 16 30 31 15 17 32 33 34 18 18 22 35 36 20 37 38 39 40 22 41 42 25 43 26 44 27 45 27 46 47 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 7 5 8 12 28 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 13.2229 13.2229 9.6263 6.9726 5.5714 8.6482 4.9836 3.989 10.5969 7.1537 12.3289 5.3903 9.7309 8.1482 12.3289 6.5659 11.4629 8.8173 14.1289 14.1289 10.5969 11.4629 3.4013 3.5823 2.4067 2.5878 2 5.6002 5.3192 7.3246 6.5964 4.8239 5.6425 5.9567 11.4629 8.6884 14.338 14.7398 14.7398 14.338 10.0599 11.4629 3.6534 3.9467 2.0423 2.3356 1.3834 0.2775 2.3468 -0.6824 -1.6423 -0.6242 -0.8903 -1.4332 -1.3287 0.8121 0.0803 0.8121 -2.3468 0.3121 -0.0243 1.8121 -0.7288 0.3121 0.7189 0.7913 1.833 1.8121 2.3121 -2.1377 -0.4152 -2.0332 -0.3106 -1.1197 -1.4981 -0.0578 0.6762 0.352 -2.599 -2.9132 -2.0946 -0.3079 1.3253 0.2076 0.8974 1.7269 2.4166 2.1221 2.9321 -2.7041 0.0864 -2.5348 0.2558 -1.0549 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 7 8 8 9 9 11 11 13 14 15 21 23 24 25 26 6 13 14 12 23 24 17 21 15 17 18 18 22 22 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 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 00000371E07B380000000000000000000000000000016000000034608000000000000091D000001E00140000000C2CE19E06328692D00400A903A57252008208002422002898A13EECDA0D263A84F59B8639AAE6D6198AE9C7DAFFFEEE20000100000040004000020000008000000000000000 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-(1-phenylethyl)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-(1-phenylethyl)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>-(1-phenylethyl)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-(1-phenylethyl)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-(1-phenylethyl)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-(1-phenylethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O4/c1-14(15-5-3-2-4-6-15)22-21(24)13-17-12-19(27-23-17)16-7-8-18-20(11-16)26-10-9-25-18/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SDRDBFBGEVFKFJ-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 CC(C1=CC=CC=C1)NC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=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 1 0 1 0 0 0 0 1 -1