45527913 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 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 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 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 17 18 19 19 20 21 22 23 23 24 24 24 25 25 26 27 27 28 28 29 19 24 21 25 6 18 12 7 12 35 14 8 10 30 9 31 32 11 33 34 36 37 38 15 16 13 14 39 40 20 27 41 28 42 18 22 23 20 21 22 43 26 44 26 45 25 46 47 48 49 50 29 51 29 52 53 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 7 5 8 10 30 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 14.8052 14.8052 11.2086 8.5549 7.1537 10.2305 6.5659 5.5714 4.9836 6.9726 3.989 8.1482 8.736 9.7305 3.4013 3.5823 12.1792 11.3132 13.9112 10.3996 13.9112 13.0452 12.1792 15.7112 15.7112 13.0452 2.4067 2.5878 2 6.3137 5.7422 5.0141 4.8127 5.5408 6.9015 6.4062 7.2248 7.539 8.9069 8.1787 3.6534 3.9467 10.2707 13.0452 11.6423 15.9203 16.3221 16.3221 15.9203 13.0452 2.0423 2.3356 1.3834 0.5252 2.5945 -0.4347 -1.3946 -0.3765 -0.6426 -1.1855 -1.081 -1.89 -2.0991 -1.7855 -0.481 0.328 0.2234 -2.5945 -0.8719 1.0598 0.5599 1.0598 0.9666 2.0598 0.5599 2.0598 1.039 2.0807 2.5598 -2.49 -0.7674 -1.5764 -0.6191 -0.485 -0.8092 -2.486 -2.1618 0.1899 -2.3513 -2.6655 -1.8469 0.924 0.5998 -3.1609 -0.3704 1.573 -0.0601 2.3698 0.4553 1.1451 1.9746 2.6644 3.1798 -2.9916 -0.201 -1.5116 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 7 11 11 14 15 16 17 17 18 19 19 21 23 27 28 6 18 14 10 15 16 20 27 28 22 23 20 21 22 26 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 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 00000371E07B380000000000000000000000000000016000000034608000000000000091D000001E00140000000C2CE19E06328692D00400A903A57252008208002422002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000008000000000000000 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-methyl-3-phenyl-propyl)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-phenylbutan-2-yl)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-phenylbutan-2-yl)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-phenylbutan-2-yl)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-phenylbutan-2-yl)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-methyl-3-phenyl-propyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O4/c1-16(7-8-17-5-3-2-4-6-17)24-23(26)15-19-14-21(29-25-19)18-9-10-20-22(13-18)28-12-11-27-20/h2-6,9-10,13-14,16H,7-8,11-12,15H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OQGIVSGEZVQVSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=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(CCC1=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 2021.05.07 392.17360725 29 1 0 1 0 0 0 0 1 -1