45527912 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 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 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 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 13 14 15 16 17 19 19 19 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 12 19 14 21 6 15 18 9 18 35 16 8 9 29 30 10 31 32 33 34 24 25 15 17 22 14 17 16 18 36 37 23 20 20 38 21 39 40 43 41 42 23 44 45 26 46 27 47 28 48 28 49 50 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 14.8052 14.8052 11.2086 8.5549 7.1537 10.2305 5.5714 4.9836 6.5659 3.989 12.1792 13.9112 8.736 13.9112 11.3132 9.7305 13.0452 8.1482 15.7112 10.3996 15.7112 12.1792 13.0452 3.5823 3.4013 2.5878 2.4067 2 5.7422 5.0141 4.8127 5.5408 6.395 7.1231 6.9015 8.9069 8.1787 13.0452 15.9203 16.3221 16.3221 15.9203 10.2707 11.6423 13.0452 3.9467 3.6534 2.3356 2.0423 1.3834 0.5252 2.5945 -0.4347 -1.3946 -0.3765 -0.6426 -1.081 -1.89 -1.1855 -1.7855 1.0598 1.0598 0.328 2.0598 0.5599 0.2234 0.5599 -0.481 1.039 0.9666 2.0807 2.0598 2.5598 -0.8719 -2.5945 -0.7674 -2.49 -1.5764 -0.485 -0.8092 -2.486 -2.1618 -1.7815 -1.4573 0.1899 0.924 0.5998 -0.0601 0.4553 1.1451 1.9746 2.6644 1.573 2.3698 3.1798 -0.3704 -3.1609 -0.201 -2.9916 -1.5116 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 10 10 11 11 12 12 14 15 16 22 24 25 26 27 6 15 16 24 25 17 22 14 17 23 20 20 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000016000000034608000000000000091D000001E00140000000C0CE19E06308692D00400A903A57252008208002422002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000008000000000000000 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-(3-phenylpropyl)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-(3-phenylpropyl)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>-(3-phenylpropyl)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-(3-phenylpropyl)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-(3-phenylpropyl)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-(3-phenylpropyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O4/c25-22(23-10-4-7-16-5-2-1-3-6-16)15-18-14-20(28-24-18)17-8-9-19-21(13-17)27-12-11-26-19/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COCGMRBKZRGGHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.15795719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4 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 2021.05.07 378.15795719 28 0 0 0 0 0 0 0 1 -1