22997401 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 17 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 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 5 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 20 20 21 21 22 22 23 23 24 24 26 26 26 27 27 27 25 11 12 18 26 19 27 8 9 10 10 16 14 16 11 28 29 12 30 31 13 32 33 34 35 14 15 17 18 36 20 19 37 19 21 22 23 38 24 39 25 40 25 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 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 42 43 44 45 46 47 10.7282 6.3981 2.868 2.868 6.3981 7.2641 6.3981 5.532 7.2641 6.3981 5.532 7.2641 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 2 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 4.6453 4.6453 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.25 -3.25 -0.2742 1.7742 -1.25 0.25 1.75 -1.75 -1.75 -0.25 -2.75 -2.75 0.25 1.25 -0.2847 1.25 1.7847 0.2292 1.2708 1.75 1.25 2.75 1.75 3.25 2.75 0.2225 2.7741 -1.1674 -1.8577 -1.8577 -1.1674 -2.6423 -3.3326 -3.3326 -2.6423 -0.9046 2.4046 0.63 3.06 1.44 3.87 0.7606 0.5304 -0.3156 2.7718 3.3941 2.7765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 13 13 14 15 17 18 20 20 21 22 23 24 10 16 14 16 13 14 15 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0EE19F2633F6F7081400A003266264008288292127A00998203EEE988F2EA2C5FBDB87342A6EC01BDAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20ClN3O3/c1-25-17-11-15-16(12-18(17)26-2)22-19(13-3-5-14(21)6-4-13)23-20(15)24-7-9-27-10-8-24/h3-6,11-12H,7-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HZVUUGCFAZTRNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.1193192 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCOCC4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCOCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 385.1193192 27 0 0 0 0 0 0 0 1 -1