53453080 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 8 8 8 8 8 7 7 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 3 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 13 13 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 16 25 12 14 14 15 9 12 32 11 15 33 9 10 26 27 28 29 14 30 31 12 13 16 34 17 20 18 19 21 35 22 36 23 37 24 38 24 39 25 40 41 42 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 11 7 12 13 16 34 3 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 2.057 4.5981 9.7942 8.9282 2 5.4641 3.732 7.1962 6.3301 8.0622 3.732 4.5981 2.866 8.9282 2.866 2.866 2.866 2 3.732 3.675 2 3.732 3.366 2.866 2.366 6.7976 7.5947 6.7287 5.9316 8.4607 7.6636 5.4641 4.269 2.3291 1.4631 4.269 4.2647 1.4631 4.269 3.7304 2.866 2.0016 2.8184 2.2306 1.2306 -0.2694 -0.2694 0.7306 -0.2694 0.7306 1.2306 1.2306 0.7306 1.2306 1.2306 0.7306 -0.7694 2.2306 -1.7694 -2.2694 -2.2694 2.8184 -3.2694 -3.2694 3.7694 -3.7694 3.7694 0.2556 0.2556 1.7055 1.7055 1.7055 1.7055 0.1106 -0.5794 0.9206 -1.9594 -1.9594 2.6268 -3.5794 -3.5794 4.271 -4.3894 4.271 8 8 1 8 8 8 8 8 8 8 8 8 1 1 11 16 17 17 18 19 20 21 22 23 16 25 13 20 18 19 21 22 23 24 24 25 -1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000012000000030000000000000000001C000001E00100000000C0CE19806300C82C004408802ADD2D8008208002422000888818E0CC80C663284B53B963928E4D61188A9C7BC88008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(2-furyl)prop-2-enoyl]amino]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(2-furanyl)-1-oxoprop-2-enyl]amino]butanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-benzamido-3-(2-furyl)acryloyl]amino]butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N2O5/c21-16(22)9-4-10-19-18(24)15(12-14-8-5-11-25-14)20-17(23)13-6-2-1-3-7-13/h1-3,5-8,11-12H,4,9-10H2,(H,19,24)(H,20,23)(H,21,22)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXBGOJLHYWHQQP-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.11374665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N2O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCC(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCC(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.11374665 25 0 0 0 1 0 1 0 1 -1