23914 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 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 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 7 4 6 7 6 10 5 11 9 12 13 8 10 14 17 21 22 18 15 23 16 24 25 26 27 19 28 16 29 30 31 32 33 20 34 20 35 36 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 4.666 5.5321 4.666 6.3981 6.3981 5.5321 4.666 3.8 5.5321 3.8 7.2641 7.2641 6.3981 2.9061 8.1301 8.1301 5.5321 2.9061 2 2 5.32 4.9215 7.2641 7.2641 6.7081 6.935 6.0881 2.9132 8.6671 8.6671 4.9121 5.5321 6.1521 2.9132 1.4643 1.4643 -0.7673 0.7327 2.2327 0.2327 -0.7673 1.7327 0.2327 0.7327 -1.2673 1.7327 0.7327 -1.2673 2.2327 0.198 0.2327 -0.7673 -2.2673 2.2673 0.7119 1.7535 -0.6847 -1.375 1.3527 -1.8873 1.6957 2.5427 2.7696 -0.422 0.5427 -1.0773 -2.2673 -2.8873 -2.2673 2.8873 0.3998 2.0656 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 7 8 8 10 11 12 14 15 18 19 6 7 6 10 5 11 12 8 10 14 18 15 16 19 16 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00000000000C0881980033C083000000A802277274008200012502000988011064C808203AC0DD91842188608400C8C9C71888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methyl-quinazolin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methyl-4-quinazolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methylquinazolin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methylquinazolin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methyl-quinazolin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-ethylphenyl)-2-methyl-quinazolin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVTJKLLUVOTSOB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.126263138 20 0 0 0 0 0 0 0 1 -1