5755079 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 23 24 25 25 26 26 27 20 27 10 11 6 10 30 8 11 31 7 28 29 13 14 10 15 11 16 17 18 19 23 21 33 22 34 20 32 18 35 19 36 37 38 25 24 39 24 40 41 42 43 44 26 45 27 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 8 5 10 15 32 20 2 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 8.7266 4.634 4.634 5 6.366 4 3.5 6.366 5.5 5.5 5.5 5.5 2.5 4 7.232 4.634 6.366 4.634 6.366 7.732 2 3.5 5.5 2.5 7.3253 8.0685 8.9345 3.4174 4.1077 5.31 6.903 7.769 2.19 4.62 4.097 6.903 4.097 6.903 1.38 3.81 4.88 5.5 6.12 2.19 6.7189 8.0036 9.5009 2.2385 0.7679 -0.2321 2.134 -0.2321 2.134 3 0.7679 -1.732 1.268 -0.7321 -3.732 3 3.866 1.268 -2.232 -2.232 -3.232 -3.232 2.134 3.866 4.732 -4.732 4.732 3.0475 3.7166 3.2166 1.9219 1.5234 2.6709 -0.5421 0.9579 2.4631 3.866 -1.922 -1.922 -3.542 -3.542 3.866 5.269 -4.732 -5.352 -4.732 5.269 3.1764 4.3332 3.4688 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 12 12 13 14 16 17 20 21 22 25 26 20 27 13 14 16 17 18 19 21 22 18 19 25 24 24 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C0CE19806320482C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4C61188A9C79888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(2-furanyl)-3-oxo-3-[(phenylmethyl)amino]prop-1-en-2-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-[(phenylmethyl)amino]prop-1-en-2-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-19-8-5-13-27-19)22(26)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b20-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LERGEFLTWMIBSK-XSFVSMFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.14739250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.14739250 27 0 0 0 1 1 0 0 1 -1