661788 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 8 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 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 35 36 37 37 37 13 18 28 21 30 23 29 36 9 11 13 9 12 39 33 36 61 10 38 15 16 18 40 41 14 19 14 20 17 42 22 43 21 23 26 24 44 25 45 22 46 47 48 25 49 50 27 51 28 52 53 31 32 54 55 56 34 57 35 58 34 35 59 60 37 62 63 64 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 6 7 10 38 3 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 4.666 5.5891 8.9962 8.1301 9.8622 5.5321 4.666 8.1301 5.5321 6.3981 6.3981 3.8 4.666 3.8 6.3981 7.2641 7.2641 6.3981 2.9061 2.9061 8.1301 8.1301 7.2641 2 2 7.2071 6.8981 5.8981 8.1301 9.8622 8.9962 7.2641 8.1301 8.9962 7.2641 8.9962 8.9962 5.5321 4.666 6.6101 7.0087 5.8612 7.2641 2.9132 2.9132 8.6671 6.6535 7.0521 1.4643 1.4643 7.7968 7.2625 5.5337 10.1722 10.3991 9.5522 9.5331 6.7272 9.5331 6.7272 7.5932 8.3762 8.9962 9.6162 4.9806 5.5684 0.4806 -1.0194 -5.0194 3.4806 1.9806 -5.0194 2.4806 1.9806 3.9806 2.4806 3.9806 3.4806 0.9806 2.4806 0.4806 4.9806 1.9459 4.0152 0.9806 1.9806 -0.5194 2.4598 3.5014 5.5684 6.5194 6.5194 -2.0194 0.9806 -2.5194 -2.5194 -4.0194 -3.5194 -3.5194 -5.5194 -6.5194 1.8606 1.3606 3.398 4.0882 0.6706 3.1006 1.326 4.6352 2.2906 -0.4118 -1.102 2.1477 3.8135 5.3768 7.021 7.021 0.4436 1.2906 1.5175 -2.2094 -2.2094 -3.8294 -3.8294 -5.3294 -6.5194 -7.1394 -6.5194 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 10 10 12 12 14 15 16 17 18 19 20 21 24 26 27 29 29 31 32 33 33 18 28 10 15 16 14 19 20 17 22 21 26 24 25 22 25 27 28 31 32 34 35 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 773 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B38000000000000000000000000000001200000003C60C1000000000000B1D400001E00100000000C0CE1980633C683C004408802AD52D0008208002522000888818E6CC88E273AC4F5BB8739A8EDD713D8E9E7B8D9628E20400200000A00004080040000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[5-[3-(2-furylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxy-phenyl]methoxy]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[5-[3-(2-furanylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxidanylidene-1,2-dihydroquinazolin-2-yl]-2-methoxy-phenyl]methoxy]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[5-[3-(2-furfuryl)-4-keto-1,2-dihydroquinazolin-2-yl]-2-methoxy-benzyl]oxyphenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H27N3O5/c1-19(33)30-22-10-12-23(13-11-22)37-18-21-16-20(9-14-27(21)35-2)28-31-26-8-4-3-7-25(26)29(34)32(28)17-24-6-5-15-36-24/h3-16,28,31H,17-18H2,1-2H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPNJPCYYDZIJJR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.19507097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H27N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.19507097 37 1 0 1 0 0 0 0 1 -1