50763316 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 56 57 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 23 24 25 25 26 26 27 27 27 28 29 31 31 31 32 32 32 33 33 34 34 34 35 35 35 11 12 30 33 35 8 9 11 11 12 13 30 31 56 10 15 14 36 37 12 16 18 19 25 26 20 38 24 39 21 22 23 22 40 23 41 24 42 30 43 44 45 46 47 28 48 29 49 28 29 34 50 51 32 52 53 33 54 55 57 58 59 60 61 62 63 64 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 7.1962 5.4641 8.9282 12.3923 5.4641 6.3301 10.6603 4.5981 5.4641 4.5981 6.3301 5.4641 7.1962 4.5981 3.7041 3.7041 8.9282 8.0622 7.1962 2.7981 9.7942 8.9282 8.0622 2.7981 4.5981 3.732 2.866 3.732 2.866 9.7942 10.6603 11.5263 11.5263 2 12.3923 5.6762 6.0747 3.7113 3.7113 8.0622 6.6592 2.2623 10.0063 10.4048 9.4651 8.0622 2.2623 5.135 3.732 3.732 2.3291 10.4482 10.0497 11.7383 12.1369 11.1972 11.3142 10.9157 1.69 1.4631 2.31 13.0123 12.3923 11.7723 -3 0 2 5 -3 -1.5 2 -2.5 -4 -1.5 -2.5 -1 -1 -4.5 -3.0347 -0.9653 0 -1.5 0 -2.5208 0.5 -1 0.5 -1.4792 -5.5 -4 -5.5 -6 -4.5 1.5 3 3.5 4.5 -6 6 -4.5826 -3.8923 -3.6546 -0.3454 -2.12 0.31 -2.8329 -0.0826 0.6077 -1.31 1.12 -1.1671 -5.81 -3.38 -6.62 -4.19 3.5826 2.8923 2.9174 3.6077 1.69 5.0826 4.3923 -5.4631 -6.31 -6.5369 6 6.62 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 10 13 13 14 14 15 16 17 17 18 19 20 25 26 27 27 8 11 11 12 10 15 12 16 18 19 25 26 20 24 22 23 22 23 24 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 728 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C60C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502000888810864C888203AC0D5918421886A9722C8C9E71888808E48000000000200009000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]phenyl]-N-(3-methoxypropyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazolinyl]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]phenyl]-N-(3-methoxypropyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H29N3O4/c1-20-8-10-22(11-9-20)19-30-25-7-4-3-6-24(25)27(33)31(28(30)34)23-14-12-21(13-15-23)18-26(32)29-16-5-17-35-2/h3-4,6-15H,5,16-19H2,1-2H3,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KNLFZQZJTNVBKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.21580641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H29N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=C(C=C4)CC(=O)NCCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=C(C=C4)CC(=O)NCCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.21580641 35 0 0 0 0 0 0 0 1 -1