44142062 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 13 13 13 14 15 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 26 11 22 16 22 25 26 7 10 29 10 23 14 23 8 27 28 12 17 10 14 15 12 16 30 15 19 21 20 31 18 18 32 33 20 34 35 24 25 36 37 38 26 39 40 41 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 9.4896 8.0866 2.5 7.0631 7.9808 7.0747 7.9233 7.9118 6.1808 7.0747 8.7604 8.7719 4.4487 6.1808 5.3147 7.8886 7.04 7.0284 4.4487 5.3147 3.5827 9.074 7.9808 2.6691 3.4782 2 8.5326 8.1421 6.5226 9.3124 5.3147 6.5067 6.488 3.9118 5.3147 8.9383 9.6614 8.5165 2.5402 3.9389 1.3834 -2.9308 -3.7194 0.5967 0.7646 2.2784 3.8338 0.2546 -0.7453 2.2992 1.7645 -2.2552 -1.2553 2.2992 3.2992 1.7992 -2.7452 -1.2353 -2.2352 3.2992 3.7992 1.7992 -3.8338 3.32 2.2059 0.8047 1.4628 0.1399 0.8347 0.4608 -0.9515 1.1792 -0.9191 -2.539 3.6092 4.4192 -4.4388 -4.0324 3.6321 2.8124 0.3898 1.5276 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 8 8 9 9 9 11 11 13 13 14 16 17 19 21 21 24 25 26 10 23 14 23 12 17 10 14 15 12 16 15 19 20 18 18 20 24 25 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000000000000000000000000000001224000003C6080000000000048B1FC00001E00100000000C0CE19E0735FEF6C81440A8032E73E4008288293522A009D8A13EECD89D2EB2C4FDDBA63D2AECC013CEE9A7B8D8F28EA8000300000240005000060000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-6-(3-furyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-6-(3-furanyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-6-(furan-3-yl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-3-yl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-3-yl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(3-furyl)quinazolin-4-yl]-piperonyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15N3O3/c1-4-18-19(26-12-25-18)7-13(1)9-21-20-16-8-14(15-5-6-24-10-15)2-3-17(16)22-11-23-20/h1-8,10-11H,9,12H2,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSNDFDGDMWBHFR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.11134135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=COC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)C5=COC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.11134135 26 0 0 0 0 0 0 0 1 -1