58811465 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 24 25 26 26 26 9 10 15 25 14 6 7 8 11 14 39 11 12 27 9 28 29 10 30 31 32 33 34 35 13 36 37 38 15 40 16 20 17 19 18 41 21 24 22 42 23 43 22 26 44 25 45 46 47 48 49 50 51 52 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 4 11 12 27 3 1 11 5 6 13 15 40 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 47 48 49 50 51 52 3.732 6.4347 2.866 3.732 4.5981 3.732 2.866 4.5981 2.866 4.5981 4.5981 2.866 5.4641 3.732 6.3301 3.732 2.866 2.866 4.5981 7.2437 3.732 4.5981 7.9128 2 7.4128 3.732 3.1951 2.2554 2.654 4.8101 5.2087 2.654 2.2554 5.2087 4.8101 2.556 2.3291 3.176 5.135 5.4641 2.3291 5.135 7.3726 5.135 8.5294 1.69 1.4631 2.31 7.665 3.112 3.732 4.352 4.5 0.0055 0 2.5 0 1.5 3 3 4 4 1 1 1.5 -0.5 1 -1.5 -2 -3 -2 1.4067 -3.5 -3 0.6636 -3.5 -0.2024 -4.5 1.81 3.1077 2.4174 2.4174 3.1077 4.5826 3.8923 3.8923 4.5826 1.5369 0.69 0.4631 -0.31 2.12 -1.69 -1.69 2.0132 -3.31 0.7284 -2.9631 -3.81 -4.0369 -0.7688 -4.5 -5.12 -4.5 8 8 3 8 8 8 8 8 8 8 8 8 2 2 6 15 16 16 17 18 19 20 21 23 15 25 12 20 17 19 18 21 22 23 22 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 502 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C400000000000000001C000001E00100000000C2CE19806320483C004408802AD52D0008208002422000888010E0CC80E663284B51B973928E4D41198A9C79888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1Z)-1-(2-furylmethylene)-2-morpholino-propyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(2-furanyl)-3-(4-morpholinyl)but-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-morpholin-4-ylbut-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(furan-2-yl)-3-morpholin-4-ylbut-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-1-(furan-2-yl)-3-morpholin-4-yl-but-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-2-(2-furyl)-1-(1-morpholinoethyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O3/c1-15-6-7-18(13-16(15)2)21(24)22-20(14-19-5-4-10-26-19)17(3)23-8-11-25-12-9-23/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3,(H,22,24)/b20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYFVSBKSLSVYJI-ZHZULCJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(C)N3CCOCC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(C)N3CCOCC3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.19434270 26 1 0 1 1 1 0 0 1 -1