40454988 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 8 8 8 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 24 8 15 24 14 6 7 8 9 14 35 10 25 26 11 27 28 9 12 29 30 31 32 33 34 15 36 14 17 18 21 19 20 22 19 37 20 38 39 40 23 41 42 43 44 24 45 46 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 9 5 8 12 15 36 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 2 5.5686 2 2.866 3.732 2 3.732 2.866 3.732 2 3.732 4.5981 2.866 2.866 5.4641 2.866 2 3.732 2 3.732 6.3776 2.866 7.0468 6.5468 1.3894 1.788 3.9441 4.3426 2.62 2 1.38 4.352 3.732 3.112 4.269 4.5981 1.4631 4.269 1.4631 4.269 6.5066 2.246 2.866 3.486 7.6634 6.799 1.25 0.2555 0.25 2.75 0.25 3.25 3.25 1.75 1.25 4.25 4.25 1.75 -1.25 -0.25 1.25 -3.25 -1.75 -1.75 -2.75 -2.75 1.6567 -4.25 0.9136 0.0476 3.3577 2.6674 2.6674 3.3577 4.25 4.87 4.25 4.25 4.87 4.25 -0.06 2.37 -1.44 -1.44 -3.06 -3.06 2.2632 -4.25 -4.87 -4.25 0.9784 -0.5188 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 15 16 16 17 18 21 23 15 24 17 18 21 19 20 19 20 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888018E0CC80C663284B53B963928E4C61188A9C79888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(diethylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-3-(diethylamino)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>Z</I>)-3-(diethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-3-(diethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-3-(diethylamino)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(diethylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N2O3/c1-4-21(5-2)19(23)17(13-16-7-6-12-24-16)20-18(22)15-10-8-14(3)9-11-15/h6-13H,4-5H2,1-3H3,(H,20,22)/b17-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPHFOBYTNDZVCW-LGMDPLHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)C(=CC1=CC=CO1)NC(=O)C2=CC=C(C=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C(=O)/C(=C/C1=CC=CO1)/NC(=O)C2=CC=C(C=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.16304257 24 0 0 0 1 1 0 0 1 -1