56771691 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 7 7 7 9 11 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 21 21 8 10 5 8 10 9 10 24 6 22 23 12 13 8 9 17 18 14 15 16 14 25 15 26 27 28 21 29 30 19 31 20 32 20 33 34 35 36 37 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 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 3.8 4.666 3.8 5.5321 8.9962 7.2641 8.1301 8.1301 8.9962 9.8622 2.9061 2.9061 2 2 10.7282 5.9996 6.7966 4.666 6.7272 8.1301 8.1301 9.5331 10.2607 9.4637 2.9132 2.9132 1.4643 1.4643 10.4182 11.2651 11.0382 -1.81 1.19 -0.31 1.19 -0.81 -0.31 -0.31 -0.81 0.69 0.69 0.69 0.69 -0.81 1.19 -0.31 1.19 -0.8447 1.2247 -0.3308 0.7108 0.69 -1.285 -1.285 1.81 1 -1.43 1.81 -0.62 1.665 1.665 -1.4646 1.8446 -0.6429 1.0229 0.1531 0.38 1.2269 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 7 9 11 11 12 13 17 18 19 8 10 9 10 12 13 8 9 17 18 14 15 14 15 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C6080000000000000B14000001E00100000000C08C1980433C083C000008802255250008200002502000888010864C888203AC0D591842188689722C8C9E71888C08E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)methyl]-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-ethylbenzyl)-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O2/c1-2-12-7-9-13(10-8-12)11-19-16(20)14-5-3-4-6-15(14)18-17(19)21/h3-10H,2,11H2,1H3,(H,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZNGZQHSMAHWRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.121177757 21 0 0 0 0 0 0 0 1 -1