60567049 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 55 56 57 58 59 60 8 8 8 7 7 7 7 7 6 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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 30 30 30 31 31 31 13 21 23 19 31 6 7 10 13 14 40 16 8 16 10 11 12 32 13 33 34 35 36 37 38 39 15 41 42 17 18 20 19 43 22 44 21 24 25 22 45 26 46 47 27 48 28 49 30 50 51 29 52 29 53 57 54 55 56 58 59 60 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 4 9 13 33 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 9.7942 4.5981 6.3301 9.7942 8.0622 9.8988 10.7078 11.3769 8.0622 8.9282 8.0622 7.1962 8.9282 8.0622 7.1962 10.8769 7.1962 6.3301 6.3301 11.2836 5.4641 5.4641 3.732 12.2782 10.6959 2.866 12.6849 11.1026 12.0971 2 7.1962 8.0622 9.4651 7.4422 8.0622 8.6822 7.5062 6.6592 6.8862 7.5252 8.6728 8.2742 7.7331 6.3301 4.9272 3.3335 4.1306 12.6426 10.0793 3.2646 2.4675 13.3015 10.7382 1.69 1.4631 2.31 12.3493 7.5062 7.7331 6.8862 0.7215 3.7215 4.7215 -1.2785 0.7215 -2.273 -0.8717 -1.6149 -1.2785 -0.7785 -2.2785 -0.7785 0.2215 1.7215 2.2215 -2.4809 3.2215 1.7215 3.7215 -3.3944 3.2215 2.2215 3.2215 -3.499 -4.2035 3.7215 -4.4125 -5.117 -5.2215 3.2215 5.2215 -0.6585 -0.4685 -2.2785 -2.8985 -2.2785 -0.2415 -0.4685 -1.3154 0.4115 1.6139 2.3041 3.5315 1.1015 1.9115 2.7466 2.7466 -2.9974 -4.1386 4.1965 4.1965 -4.4773 -5.6186 3.7585 2.9115 2.6846 -5.7879 4.6846 5.5315 5.7585 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 8 10 15 15 17 18 19 20 20 21 24 25 27 28 6 7 16 8 16 9 17 18 19 22 21 24 25 22 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 543 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E00180000000D2CE19B06331686C00400AA022372300092080220A0001C88A1AE8C980D66B284B11B96382AE4DE118AA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3-methoxy-4-propoxy-phenyl)methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3-methoxy-4-propoxyphenyl)methyl]-3-methyl-2-(5-phenyl-2-tetrazolyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3-methoxy-4-propoxyphenyl)methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3-methoxy-4-propoxyphenyl)methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3-methoxy-4-propoxy-phenyl)methyl]-3-methyl-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methoxy-4-propoxy-benzyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29N5O3/c1-5-13-31-19-12-11-17(14-20(19)30-4)15-24-23(29)21(16(2)3)28-26-22(25-27-28)18-9-7-6-8-10-18/h6-12,14,16,21H,5,13,15H2,1-4H3,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCQXBQFBWBBCIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.22703980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=C(C=C(C=C1)CNC(=O)C(C(C)C)N2N=C(N=N2)C3=CC=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=C(C=C(C=C1)CNC(=O)C(C(C)C)N2N=C(N=N2)C3=CC=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.22703980 31 1 0 1 0 0 0 0 1 -1