12332647 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 23 8 5 7 8 6 11 26 5 10 6 24 25 12 14 9 10 15 16 13 27 28 17 18 22 29 30 19 31 20 32 21 33 23 34 35 36 37 23 38 21 39 43 40 41 42 44 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 4.666 5.5321 6.3981 4.666 5.5321 6.3981 6.3981 4.666 3.8 3.8 7.2641 6.3981 7.2641 7.2641 2.9061 2.9061 7.2641 5.5321 8.1301 2 2 8.1301 8.1301 6.6101 7.0087 5.8612 7.4762 7.8747 7.0521 6.6535 7.2641 2.9132 2.9132 7.2641 5.2221 4.9951 5.8421 8.6671 1.4643 8.4401 8.6671 7.8201 1.4643 8.6671 -2.75 -1.25 1.25 0.25 -0.25 0.25 -1.75 -1.75 -1.25 -0.25 1.75 -2.75 2.75 -1.25 -1.7847 0.2847 -3.25 -3.25 -1.75 -1.2708 -0.2292 3.25 -2.75 -0.3326 0.3577 1.56 1.1674 1.8577 3.3326 2.6423 -0.63 -2.4046 0.9046 -3.87 -2.7131 -3.56 -3.7869 -1.44 -1.5829 2.7131 3.56 3.7869 0.0829 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 7 7 8 9 9 10 12 14 15 16 17 19 20 5 8 5 10 12 14 9 10 15 16 17 19 20 21 23 23 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980433C083C00000A802277274008200012502000988811864C808603AC0DD91942188609400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(o-tolyl)-2-(propylaminomethyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylphenyl)-2-(propylaminomethyl)-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylphenyl)-2-(propylaminomethyl)quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylphenyl)-2-(propylaminomethyl)quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methylphenyl)-2-(propylaminomethyl)quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(o-tolyl)-2-(propylaminomethyl)quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O/c1-3-12-20-13-18-21-16-10-6-5-9-15(16)19(23)22(18)17-11-7-4-8-14(17)2/h4-11,20H,3,12-13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YGSFWTLUNXJGKU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 307.168462302 23 0 0 0 0 0 0 0 1 -1