647659 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 9 8 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 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 5 5 6 6 6 7 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 21 21 22 22 22 24 24 24 25 26 26 27 27 28 28 29 25 14 19 15 22 16 24 20 21 10 14 34 18 19 23 10 11 30 31 32 33 12 13 15 35 17 36 18 16 17 37 23 20 38 39 25 26 40 41 42 43 44 45 27 28 46 29 47 29 48 49 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 7.3286 6.3871 4.5981 2.866 6.5151 7.1962 7.6962 9.9073 6.3301 6.3301 5.4641 5.4641 4.5981 7.1962 4.5981 3.732 3.732 8.0052 6.6962 6.1084 5.9273 5.4641 8.9562 2 6.3341 4.9328 5.7463 4.345 4.7518 6.9407 6.5422 5.7196 6.1181 7.7331 6.001 4.5981 3.1951 5.6777 5.5944 5.7741 6.001 5.1541 1.69 1.4631 2.31 4.6806 5.9984 3.7284 4.3873 -5.192 -0.6913 5.3965 4.3965 -3.3649 0.8965 -1.6424 -0.0733 2.3965 1.3965 2.8965 3.8965 2.3965 -0.1035 4.3965 3.8965 2.8965 -0.6913 -1.6424 -2.4514 -4.1739 5.8965 -0.3823 3.8965 -5.0875 -4.0694 -5.8965 -4.8784 -5.792 2.2888 2.9791 1.5042 0.8139 1.2065 4.2065 1.7765 2.5865 -2.0054 -2.7981 5.3596 6.2065 6.4334 4.4334 3.5865 3.3596 -3.503 -6.4629 -4.8136 -6.2936 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 11 11 12 13 14 15 16 21 21 25 26 27 28 14 19 18 19 12 13 15 17 18 16 17 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 545 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B390000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CE19E0E328692C81440B807257254062288202B7020088881DFD8890FE622C4B13F9F3822A4D611DAA80790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]oxazole-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-4-oxazolecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[(2-fluoranylphenoxy)methyl]-1,3-oxazole-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2-fluorophenoxy)methyl]-5-(homoveratrylamino)oxazole-4-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20FN3O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-24-21-16(12-23)25-20(29-21)13-28-17-6-4-3-5-15(17)22/h3-8,11,24H,9-10,13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZRIPUUFFWSBSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.14378429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20FN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=CC=C3F)C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CCNC2=C(N=C(O2)COC3=CC=CC=C3F)C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.14378429 29 0 0 0 0 0 0 0 1 -1