51051578 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 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 25 25 25 27 27 28 28 28 11 12 27 28 26 8 11 12 9 12 16 24 26 46 13 29 30 10 14 11 15 17 18 22 31 23 32 33 34 35 20 36 21 37 20 21 26 38 39 23 40 43 25 41 42 27 44 45 47 48 49 50 51 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 4.666 6.3981 14.1923 9.8622 5.5321 4.666 10.7282 6.3981 3.8 3.8 4.666 5.5321 7.2641 2.9061 2.9061 4.666 7.2641 8.1301 8.9962 8.1301 8.9962 2 2 11.5942 12.4603 9.8622 13.3263 15.0583 5.9996 6.7966 2.9132 2.9132 5.286 4.666 4.046 6.7272 8.1301 8.1301 9.5331 1.4643 11.9928 11.1957 1.4643 12.0617 12.8588 10.7282 13.7248 12.9278 15.3683 15.5953 14.7483 -2 1 0.5 2 -0.5 1 0.5 -1 0.5 -0.5 -1 0.5 -0.5 1.0347 -1.0347 2 0.5 -1 0.5 1 -0.5 0.5208 -0.5208 1 0.5 1 1 1 -1.475 -1.475 1.6546 -1.6546 2 2.62 2 0.81 -1.62 1.62 -0.81 0.8329 1.475 1.475 -0.8329 0.0251 0.0251 -0.12 1.475 1.475 0.4631 1.31 1.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 10 13 13 14 15 17 18 19 19 22 11 12 9 12 10 14 11 15 17 18 22 23 20 21 20 21 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003C6080000000000000B14000001E00100000000C08E1980633C083C004008802255250008200002502000888810864C888203AC0D5918421886A9722C8C9E71888008E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-4-[(1-methyl-2,4-dioxo-quinazolin-3-yl)methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-4-[(1-methyl-2,4-dioxo-3-quinazolinyl)methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-methoxypropyl)-4-[(1-methyl-2,4-dioxoquinazolin-3-yl)methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-4-[(1-methyl-2,4-dioxoquinazolin-3-yl)methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxypropyl)-4-[[1-methyl-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2,4-diketo-1-methyl-quinazolin-3-yl)methyl]-N-(3-methoxypropyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23N3O4/c1-23-18-7-4-3-6-17(18)20(26)24(21(23)27)14-15-8-10-16(11-9-15)19(25)22-12-5-13-28-2/h3-4,6-11H,5,12-14H2,1-2H3,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWHGHRFJPAFXOK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.16885622 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.16885622 28 0 0 0 0 0 0 0 1 -1