4525526 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 8 8 7 7 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 3 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 4 14 7 5 6 7 13 8 9 22 10 11 23 12 33 34 35 30 31 32 27 28 29 24 25 26 13 14 15 16 17 18 36 37 38 19 39 20 40 21 41 21 42 43 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 2.366 4.834 5.3692 2.057 6.3203 5.1613 4.6261 7.0634 6.5282 5.9045 4.6314 3.675 2.866 3.366 2.866 3.2963 2 3.732 2 3.732 2.866 5.8595 4.5865 5.1572 4.3029 4.1056 6.3193 6.3652 5.4896 5.9218 6.6571 7.1347 7.4783 7.5242 6.6486 3.9148 3.253 2.6778 1.4631 4.269 1.4631 4.269 2.866 1.6518 -0.5864 1.0608 0.7007 0.7518 2.039 0.3917 1.421 -0.2263 2.7081 2.887 0.7007 0.113 1.6518 -0.887 2.6494 -1.387 -1.387 -2.387 -2.387 -2.887 0.337 1.8067 3.2156 3.4128 2.5585 2.2474 3.123 3.1689 -0.3552 -0.8328 -0.0974 0.9602 1.8358 1.8817 2.6926 3.2678 2.6061 -1.077 -1.077 -2.697 -2.697 -3.507 8 8 8 8 8 8 8 8 8 8 8 1 1 4 12 12 15 15 17 18 19 20 4 14 13 13 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 343 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B300000000000000000000000000000016000000030000000000000000001C000001E00040000000C2CC19E04328493100000A903A57252008200002420002898212C4CDA0826BE88D1938431C866A61888C94798C8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N-diisopropyl-5-methyl-3-phenyl-isoxazole-4-carboxamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-3-phenyl-N,N-di(propan-2-yl)-4-isoxazolecarboxamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-3-phenyl-N,N-di(propan-2-yl)-1,2-oxazole-4-carboxamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-methyl-3-phenyl-N,N-di(propan-2-yl)-1,2-oxazole-4-carboxamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N,N-diisopropyl-5-methyl-3-phenyl-isoxazole-4-carboxamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C17H22N2O2/c1-11(2)19(12(3)4)17(20)15-13(5)21-18-16(15)14-9-7-6-8-10-14/h6-12H,1-5H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WGKZJWDDMNRIRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.168128 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C17H22N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.36878 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N(C(C)C)C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N(C(C)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 46.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 286.168128 21 0 0 0 0 0 0 0 1 1