35596283 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 8 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 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 25 26 26 27 28 28 28 13 16 20 17 22 28 7 13 40 14 17 42 8 9 29 10 30 31 11 32 33 12 34 35 12 36 37 38 39 14 15 16 41 19 18 22 23 21 43 21 25 44 24 26 45 27 46 47 48 49 27 50 51 52 53 54 2 1 1 2 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 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 13 15 41 16 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 48 49 50 51 52 53 54 3.732 7.8246 3.732 2.866 4.5981 5.4641 3.732 3.732 2.866 2.866 2 2 4.5981 5.4641 6.3301 6.8301 4.5981 4.5981 6.4234 8.0326 7.1665 3.732 5.4641 3.732 8.9461 5.4641 4.5981 2 3.732 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 4.9081 6.8671 6.001 5.8169 7.1017 6.001 3.1951 9.1983 9.5125 8.6939 6.001 4.5981 1.69 1.4631 2.31 0.5 1.9706 -0.5 -2 2 -0.5 2.5 3.5 2 4 2.5 3.5 1 0.5 1 1.866 -1 -2 2.7796 2.9487 3.4487 -2.5 -2.5 -3.5 3.3554 -3.5 -4 -2.5 1.88 3.3923 4.0826 1.525 1.525 4.475 4.475 2.6077 1.9174 4.0826 3.3923 2.5369 0.69 -0.81 2.9085 4.0653 -2.19 -3.81 2.789 3.6076 3.9218 -3.81 -4.62 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 8 8 8 8 8 2 2 16 18 18 19 20 22 23 24 26 16 20 19 22 23 21 21 24 26 27 27 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 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 2 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 00000371E07B380000000000000000000000000000012000000030600000000000000001C000001E00100000000C2CC19806320682C004408802A55250008208002422000888818E0CC80C663684B53B963968E6F61188A9C798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(cyclohexylcarbamoyl)-2-(5-methyl-2-furyl)vinyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-(cyclohexylamino)-1-(5-methyl-2-furanyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-3-(cyclohexylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-(cyclohexylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-3-(cyclohexylamino)-1-(5-methylfuran-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-2-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(cyclohexylcarbamoyl)-2-(5-methyl-2-furyl)vinyl]-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O4/c1-15-12-13-17(28-15)14-19(22(26)23-16-8-4-3-5-9-16)24-21(25)18-10-6-7-11-20(18)27-2/h6-7,10-14,16H,3-5,8-9H2,1-2H3,(H,23,26)(H,24,25)/b19-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVHHJGABCFSRIM-XMHGGMMESA-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 2021.05.07 382.18925731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)C=C(C(=O)NC2CCCCC2)NC(=O)C3=CC=CC=C3OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)/C=C(\C(=O)NC2CCCCC2)/NC(=O)C3=CC=CC=C3OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.18925731 28 0 0 0 1 1 0 0 1 -1