56771710 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 21 9 11 5 9 11 10 11 26 6 22 23 7 24 25 12 13 9 10 14 15 17 27 18 28 19 29 20 30 17 18 21 31 32 20 33 34 35 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 4.666 6.3981 5.5321 4.666 6.3981 7.2641 8.1301 3.8 4.666 3.8 5.5321 8.1301 8.9962 2.9061 2.9061 9.8622 8.9962 9.8622 2 2 10.7282 5.9996 6.7966 7.6626 6.8656 4.666 7.5932 8.9962 2.9132 2.9132 8.9962 10.3991 1.4643 1.4643 10.4182 11.2651 11.0382 -1.56 1.44 -0.06 1.44 -0.56 -0.06 -0.56 -0.06 -0.56 0.94 0.94 -1.56 -0.06 -0.5947 1.4747 -1.56 -2.06 -0.56 -0.0808 0.9608 -2.06 -1.035 -1.035 0.4149 0.4149 2.06 -1.87 0.56 -1.2146 2.0946 -2.68 -0.25 -0.3929 1.2729 -2.5969 -2.37 -1.5231 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 7 8 8 8 10 12 13 14 15 16 16 19 9 11 10 11 12 13 9 10 14 15 17 18 19 20 17 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000B14000001E00100000000C08C1980433C083C000008802255250008200002502000888010864C888203AC0D591842188689722C8C9E71888C08E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(p-tolyl)ethyl]-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methylphenyl)ethyl]-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(4-methylphenyl)ethyl]-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(p-tolyl)ethyl]-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O2/c1-12-6-8-13(9-7-12)10-11-19-16(20)14-4-2-3-5-15(14)18-17(19)21/h2-9H,10-11H2,1H3,(H,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XORQPXXEEMLZFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.121177757 21 0 0 0 0 0 0 0 1 -1