60237154 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 16 16 17 17 18 18 19 19 19 20 20 22 22 23 23 24 24 26 27 27 28 28 29 15 21 25 7 15 37 14 18 21 21 25 52 8 11 30 9 31 32 10 33 34 12 35 36 16 17 19 38 39 14 15 40 41 42 43 22 44 23 45 20 24 46 47 48 25 27 26 49 26 50 28 51 53 29 54 29 55 56 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 7 4 8 11 30 3 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 4.666 6.3981 4.666 6.3981 4.666 5.5321 6.3981 5.5321 5.5321 4.666 7.2641 4.666 5.5321 4.666 5.5321 8.1301 7.2641 3.8 3.8 3.8 5.5321 8.9962 8.1301 2.9061 4.666 8.9962 2.9061 2 2 6.935 5.32 4.9215 5.7441 6.1426 4.454 4.0555 6.935 4.8781 5.2766 6.1426 5.7441 4.0555 4.454 8.1301 6.7272 3.49 3.2631 4.11 9.5331 8.1301 2.9132 6.069 9.5331 2.9132 1.4643 1.4643 -0.75 2.25 5.25 -0.75 2.25 3.75 -1.75 -2.25 -3.25 -3.75 -2.25 -4.75 0.75 1.25 -0.25 -1.75 -3.25 2.75 -5.25 3.75 2.75 -2.25 -3.75 2.2153 4.25 -3.25 4.2847 2.7292 3.7708 -1.44 -1.6674 -2.3577 -3.8326 -3.1423 -3.1674 -3.8577 -0.44 -5.3326 -4.6423 0.6423 1.3326 1.3577 0.6674 -1.13 -3.56 -4.7131 -5.56 -5.7869 -1.94 -4.37 1.5954 4.06 -3.56 4.9046 2.4171 4.0829 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 11 11 16 17 18 18 20 20 22 23 24 27 28 18 21 21 25 8 16 17 22 23 20 24 25 27 26 26 28 29 29 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 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6080000000000000B14000001E00100000000C28C1980433C083C000008802255250008200002502000888810864C888203AC0D591842188689722C8C9E71888C08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-N-(1-phenylhexyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxo-1-quinazolinyl)-N-(1-phenylhexyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-<I>N</I>-(1-phenylhexyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-dioxoquinazolin-1-yl)-N-(1-phenylhexyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-(1-phenylhexyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(2,4-diketoquinazolin-1-yl)-N-(1-phenylhexyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O3/c1-2-3-5-13-19(17-10-6-4-7-11-17)24-21(27)15-16-26-20-14-9-8-12-18(20)22(28)25-23(26)29/h4,6-12,14,19H,2-3,5,13,15-16H2,1H3,(H,24,27)(H,25,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ROQYHUHXIMVHCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.20524173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C1=CC=CC=C1)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C1=CC=CC=C1)NC(=O)CCN2C3=CC=CC=C3C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.20524173 29 1 0 1 0 0 0 0 1 -1