68984559 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 9 9 8 8 8 7 7 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 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 9 14 12 18 11 25 12 17 19 40 41 10 12 13 10 11 26 15 15 27 16 28 29 30 20 21 18 19 31 32 33 22 34 23 35 24 36 24 37 38 39 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 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 8.9282 8.0622 5.4641 8.0052 7.1962 6.3871 6.5151 7.1962 6.3301 6.3301 7.1962 7.1962 8.0622 4.5981 8.0622 3.732 6.6962 7.6962 6.1084 2.866 3.732 2 2.866 2 8.0622 5.7932 8.5991 4.9966 4.1996 8.5991 8.0606 5.5944 5.6777 2.866 4.269 1.4631 2.866 1.4631 8.0622 6.1507 7.1317 -3.1315 -4.6315 -2.1315 1.4563 -3.1315 1.4563 4.1299 -0.1315 -1.6315 -0.6315 -2.1315 0.8685 -0.6315 -1.6315 -1.6315 -2.1315 2.4073 2.4073 3.2164 -1.6315 -3.1315 -2.1315 -3.6315 -3.1315 -3.6315 -0.3215 -0.3215 -1.1566 -1.1566 -1.9415 2.9089 3.5631 2.7704 -1.0115 -3.4415 -1.8215 -4.2515 -3.4415 -3.0115 4.6315 4.1947 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 8 9 9 11 13 16 16 17 20 21 22 23 12 18 12 17 10 13 10 11 15 15 20 21 18 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 397 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B318000000000000000000000000000016000000030600000000000000001D000001F00100000000C0CE19E16308692481440A8032D72D4048288202F62200888A1B7ACD80F66BA84B53B9F392AE6C4119AA987FAFC3ECE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[3-benzyloxy-4-(difluoromethoxy)phenyl]oxazol-4-yl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-4-oxazolyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[4-(difluoromethoxy)-3-phenylmethoxyphenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[4-[bis(fluoranyl)methoxy]-3-phenylmethoxy-phenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[3-benzoxy-4-(difluoromethoxy)phenyl]oxazol-4-yl]methylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16F2N2O3/c19-18(20)25-15-7-6-13(17-22-14(9-21)11-24-17)8-16(15)23-10-12-4-2-1-3-5-12/h1-8,11,18H,9-10,21H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YYVVZHBXKVBNSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.11289870 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16F2N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=C(C=CC(=C2)C3=NC(=CO3)CN)OC(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=C(C=CC(=C2)C3=NC(=CO3)CN)OC(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.11289870 25 0 0 0 0 0 0 0 1 -1