24794246 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 57 8 8 8 7 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 13 6 21 22 23 7 9 13 8 10 12 14 8 11 31 32 33 10 34 35 36 37 38 39 40 15 16 14 17 18 41 19 42 21 43 20 44 20 45 46 22 47 48 24 25 26 28 27 29 30 49 30 50 51 52 53 54 55 56 57 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 4 8 11 31 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 57 2.866 5.6808 7.7631 3.732 3.732 4.7026 2.866 2.866 4.5981 4.5981 2 3.732 3.732 4.5981 2.866 4.5981 5.5116 2.866 4.5981 3.732 6.1808 7.1753 8.7576 9.1643 9.3454 10.1588 10.3399 8.5765 8.9386 10.7466 2.866 2.654 2.2554 4.8101 5.2087 5.2087 4.8101 1.69 1.4631 2.31 2.3291 5.135 5.6405 2.3291 5.135 3.732 7.7325 7.0044 10.411 10.7043 9.0781 8.2121 8.0749 8.3722 8.6864 9.505 11.3632 -1.9205 -3.123 -2.9614 -0.4205 1.5795 -2.9151 0.0795 1.0795 0.0795 1.0795 -0.4205 2.5795 -1.4205 -1.9205 3.0795 3.0795 -1.5138 4.0795 4.0795 4.5795 -2.2569 -2.1524 -2.8569 -1.9434 -3.6659 -1.8388 -3.5614 -1.1343 -4.5795 -2.6478 -0.5405 1.6621 0.9718 -0.5031 0.1871 0.9718 1.6621 0.1164 -0.7305 -0.9575 2.7695 2.7695 -0.9073 4.3895 4.3895 5.1995 -1.8806 -1.5564 -1.2724 -4.063 -0.7699 -0.6328 -1.4988 -4.3273 -5.1459 -4.8316 -2.583 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 7 12 12 14 15 16 17 18 19 23 23 24 25 26 27 6 21 14 11 15 16 17 18 19 21 20 20 24 25 26 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 558 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 0 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 00000371E07B30000000000000000000000000000001600000003C608000000000000001D000001E00040000000C2CE19E0632C693100400A903A5725202820800272200289821FE6CDA0D663AC4B59F9639A8E6C619CAE9C7BFD4620E00000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4-phenyl-piperazin-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl]-(2-methyl-4-phenyl-1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenylpiperazin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenylpiperazin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methyl-4-phenyl-piperazin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4-phenyl-piperazino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O3/c1-17-8-7-9-18(2)23(17)29-16-21-14-22(25-30-21)24(28)27-13-12-26(15-19(27)3)20-10-5-4-6-11-20/h4-11,14,19H,12-13,15-16H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RUOZWWJARFKHRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.20524173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.20524173 30 1 0 1 0 0 0 0 1 -1