40477890 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 17 17 18 19 19 19 20 21 21 22 22 23 24 24 25 25 25 26 26 26 27 27 28 7 8 13 18 28 16 9 10 13 14 16 41 9 11 29 10 12 30 31 32 33 34 35 36 37 38 39 40 14 15 18 42 17 20 22 24 20 21 25 43 23 26 23 44 45 27 46 47 48 49 50 51 52 28 53 54 1 1 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 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 7 1 11 9 29 2 1 8 1 12 10 30 2 1 14 6 13 15 18 42 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 53 54 6.1808 7.0468 3.4782 7.0468 6.1808 5.3147 7.0468 5.3147 7.0468 5.3147 7.9128 4.4487 6.1808 5.3147 4.4487 6.1808 6.1808 3.5827 7.0468 7.0468 6.1808 5.3147 5.3147 2.6691 7.9128 6.1808 2 2.5 7.0468 5.3147 7.2588 7.6574 4.7042 5.1027 8.2228 8.4497 7.6028 4.7587 3.9118 4.1387 4.7778 4.4487 7.5837 4.7778 4.7778 2.5402 7.6028 8.4497 8.2228 5.5608 6.1808 6.8008 1.3834 2.2478 4.5 1 0.0055 0 2.5 0 4 4 3 3 4.5 4.5 1.5 1 1.5 -0.5 -1.5 1 -3 -2 -3.5 -2 -3 1.4067 -3.5 -4.5 0.6636 -0.2024 4.62 4.62 2.4174 3.1077 3.1077 2.4174 3.9631 4.81 5.0369 5.0369 4.81 3.9631 -0.31 2.12 -1.69 -1.69 -3.31 2.0132 -4.0369 -3.81 -2.9631 -4.5 -5.12 -4.5 0.7284 -0.7688 8 8 5 6 8 8 8 8 8 8 8 8 8 3 3 7 8 17 17 18 19 19 21 22 24 27 18 28 11 12 20 22 24 20 21 23 23 27 28 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.356 Cactvs xemistry.com 2010.05.05 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.356 Cactvs xemistry.com 2010.05.05 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.356 Cactvs xemistry.com 2010.05.05 1 Count Rotatable Bond 5 E_NROTBONDS 3.356 Cactvs xemistry.com 2010.05.05 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.356 Cactvs xemistry.com 2010.05.05 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C1CE19806320483C004408802AD52D0008208002422000888018E0CC80E663284B53B973928E4C61198A9C79888C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.0.0 LexiChem openeye.com 2010.05.05 N-[(Z)-1-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide IUPAC Name CAS-like Style 1 2.0.0 LexiChem openeye.com 2010.05.05 N-[(Z)-3-[(2S,6S)-2,6-dimethyl-4-morpholinyl]-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Preferred 1 2.0.0 LexiChem openeye.com 2010.05.05 N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide IUPAC Name Systematic 1 2.0.0 LexiChem openeye.com 2010.05.05 N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide IUPAC Name Traditional 1 2.0.0 LexiChem openeye.com 2010.05.05 N-[(Z)-1-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2010.05.05 InChI=1S/C22H26N2O4/c1-14-7-8-18(10-15(14)2)21(25)23-20(11-19-6-5-9-27-19)22(26)24-12-16(3)28-17(4)13-24/h5-11,16-17H,12-13H2,1-4H3,(H,23,25)/b20-11-/t16-,17-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2010.05.05 VRIPFIWCQGNOED-XLUQTGDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2010.05.05 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 382.189257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 C22H26N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 382.45284 SMILES Canonical 1 1.7.2 OEChem openeye.com 2010.05.05 CC1CN(CC(O1)C)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC(=C(C=C3)C)C SMILES Isomeric 1 1.7.2 OEChem openeye.com 2010.05.05 C[C@H]1CN(C[C@@H](O1)C)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC(=C(C=C3)C)C Topological Polar Surface Area 7 E_TPSA 3.356 Cactvs xemistry.com 2010.05.05 71.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 382.189257 28 2 2 0 1 1 0 0 1 5