59361926 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 17 8 8 8 8 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 14 15 15 17 17 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 31 32 32 32 16 10 20 18 21 12 28 25 32 9 14 14 16 9 11 16 13 11 12 33 13 34 15 17 19 18 35 22 23 36 25 37 38 24 39 40 23 41 42 26 27 43 44 29 45 30 46 47 48 49 31 50 31 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 48 49 50 51 52 53 54 55 7.2506 3.7205 11.5807 3.7205 2.8641 7.2506 8.1166 6.3846 6.3846 4.5846 5.4906 4.5846 5.4906 8.1166 8.9826 7.2506 9.8487 10.7147 8.9826 3.7243 12.4468 10.7147 9.8487 13.3128 2.8602 13.3128 14.1788 3.7243 14.1788 15.0448 15.0448 2 5.4978 5.4978 9.8487 8.4457 3.9386 4.3345 12.8453 12.0482 11.2516 9.8487 2.6459 2.2501 12.7758 14.1788 4.3443 3.7267 3.1043 14.1788 15.5818 15.5818 1.6879 1.4643 2.3121 -1.2346 -0.2587 1.2654 1.7896 -2.7621 1.7654 0.2654 0.2654 1.2654 0.2446 -0.2693 1.2862 1.8001 1.2654 1.7654 -0.2346 1.2654 1.7654 2.7654 -1.2587 1.7654 2.7654 3.2654 1.2654 -1.7621 0.2654 1.7654 2.7895 -0.2346 1.2654 0.2654 -3.2654 -0.8892 2.42 0.6454 3.0754 -1.8405 -1.1487 2.2404 2.2404 3.0754 3.8854 -1.1803 -1.8721 -0.0446 2.3854 2.7872 3.4095 2.7919 -0.8546 1.5754 -0.0446 -2.7297 -3.5775 -3.8011 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 8 9 10 10 12 15 15 17 18 19 22 24 24 26 27 29 30 9 14 14 16 9 11 16 13 11 12 13 17 19 18 22 23 23 26 27 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000400000000000000000000000000000000003C60C1000000000000B1F400001E02000000000C0EA19F2233D6F6081400A003266264008288292126A009982036EE988D2EA2C5FBDB863C2AEEC01BCAE827B0D0330E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-benzyloxyphenyl)-4-chloro-7-methoxy-6-(2-methoxyethoxy)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyphenyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyphenyl)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyphenyl)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-7-methoxy-6-(2-methoxyethoxy)-2-(3-phenylmethoxyphenyl)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3-benzoxyphenyl)-4-chloro-7-methoxy-6-(2-methoxyethoxy)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H23ClN2O4/c1-29-11-12-31-23-14-20-21(15-22(23)30-2)27-25(28-24(20)26)18-9-6-10-19(13-18)32-16-17-7-4-3-5-8-17/h3-10,13-15H,11-12,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZJCZDZCANWGPDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.1346349 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H23ClN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)OCC4=CC=CC=C4)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)OCC4=CC=CC=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.1346349 32 0 0 0 0 0 0 0 1 -1