53361774 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 57 58 59 60 61 62 63 64 65 66 67 8 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 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 15 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 28 28 29 29 30 30 30 31 32 34 34 34 35 36 36 37 37 38 11 14 33 35 38 8 9 11 11 13 14 33 34 62 12 39 40 10 17 14 21 18 19 20 41 42 16 25 26 43 22 23 24 44 22 45 23 46 28 29 27 47 48 49 27 50 51 52 53 54 55 56 57 31 58 32 59 31 32 33 60 61 35 63 64 36 37 65 38 66 67 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 6.3981 4.666 5.5321 8.2347 4.666 5.5321 7.2641 4.666 3.8 3.8 5.5321 5.5321 6.3981 4.666 8.1301 7.2641 2.9061 5.5321 6.3981 6.3981 2.9061 6.3981 7.2641 2 8.1301 8.9962 2 7.2641 5.5321 6.3981 7.2641 5.5321 6.3981 7.2641 8.1301 9.0437 9.7128 9.2128 4.0555 4.454 6.6101 7.0087 7.5932 2.9132 4.9951 6.3981 2.9132 6.3981 7.801 1.4643 7.5101 8.1301 8.7501 9.3062 9.5331 8.6862 1.4643 7.801 4.9951 7.801 4.9951 7.801 7.0521 6.6535 9.1726 10.3294 9.465 -2.6012 0.3988 3.8988 6.3933 -2.6012 -1.1012 3.8988 -3.6012 -2.1012 -1.1012 -2.1012 -4.1012 -0.6012 -0.6012 -5.6012 -5.1012 -2.6359 -5.1012 -3.6012 0.3988 -0.5666 -5.6012 -4.1012 -2.122 -6.6012 -5.1012 -1.0804 0.8988 0.8988 2.3988 1.8988 1.8988 3.3988 4.8988 5.3988 4.992 5.7352 6.6012 -3.4936 -4.1838 -1.1838 -0.4936 -5.9112 -3.2558 -5.4112 -2.9812 0.0534 -6.2212 -3.7912 -2.4341 -6.6012 -7.2212 -6.6012 -5.6382 -4.7912 -4.5643 -0.7683 0.5888 0.5888 2.2088 2.2088 3.5888 5.4814 4.7911 4.3856 5.6704 7.1676 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 9 9 10 10 12 12 16 16 17 18 19 20 20 21 24 28 29 30 30 35 36 37 35 38 9 11 11 14 10 17 14 21 18 19 22 23 24 22 23 28 29 27 27 31 32 31 32 36 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C60C1000000000000B1D400001E00100000000D0CE1980633C483C004408802AD52D0008208002522000888818E6CC88E263AC4F5BB8739A8ECC733D8E9E79899C28EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-4-[[1-[(4-isopropylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]-3-quinazolinyl]methyl]-N-(2-furanylmethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-<I>N</I>-(furan-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2,4-dioxo-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2,4-bis(oxidanylidene)-1-[(4-propan-2-ylphenyl)methyl]quinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furfuryl)-4-[[1-(4-isopropylbenzyl)-2,4-diketo-quinazolin-3-yl]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H29N3O4/c1-21(2)24-13-9-22(10-14-24)19-33-28-8-4-3-7-27(28)30(36)34(31(33)37)20-23-11-15-25(16-12-23)29(35)32-18-26-6-5-17-38-26/h3-17,21H,18-20H2,1-2H3,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFSMWNAPPVMDQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.21580641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H29N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)NCC5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.21580641 38 0 0 0 0 0 0 0 1 -1