55402197 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 8 8 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 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 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 18 18 18 20 20 20 22 22 23 23 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 15 27 16 28 17 29 19 24 30 12 19 35 8 9 18 21 10 21 12 13 14 31 32 16 33 15 34 17 17 19 36 37 21 22 23 24 38 25 39 26 26 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9.7165 6.2524 7.9844 7.9844 2.5878 7.1184 6.2524 5.4434 7.0614 6.7524 7.9844 7.9844 7.1184 8.8505 8.8505 7.1184 7.9844 6.2524 7.1184 5.1646 5.7524 4.1701 5.5714 3.5823 4.9836 3.989 10.5825 5.3864 8.8505 2 8.1965 8.595 6.5815 9.3874 6.5815 6.0404 5.6418 3.9179 6.188 5.2357 3.6246 10.2725 11.1195 10.8925 5.0764 4.8494 5.6964 9.1605 9.3874 8.5405 1.4984 1.6356 2.5016 4.2852 4.2852 5.2852 -0.7148 -4.6626 0.7852 -1.7148 -2.3026 -2.3026 -3.2536 2.2852 1.2852 2.7852 2.7852 3.7852 3.7852 4.2852 -0.7148 -0.2148 -4.0626 -3.2536 -3.9581 -4.9762 -4.7671 -5.7852 -5.6807 3.7852 3.7852 5.7852 -5.4716 0.7026 1.3929 2.4752 2.4752 1.0952 -0.1322 -0.8225 -3.3917 -5.041 -6.3516 -6.1823 3.2483 3.4752 4.3222 4.3222 3.4752 3.2483 5.2483 6.0952 6.3222 -5.1072 -5.9732 -5.836 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 11 11 13 14 15 16 20 20 22 23 24 25 8 9 21 10 21 13 14 16 15 17 17 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016000000030600000000000000001D000001E00180000000C04C19B06331686C00400AA022372300092080220A0001C88A0AE8C980D67A284B11B94302A65DE158AA807B0F01E0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)-2-tetrazolyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-<I>N</I>-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3,4,5-trimethoxybenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O5/c1-27-15-7-5-6-14(10-15)20-22-24-25(23-20)12-18(26)21-11-13-8-16(28-2)19(30-4)17(9-13)29-3/h5-10H,11-12H2,1-4H3,(H,21,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIHWWGSYKPMJSA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.16991885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.16991885 30 0 0 0 0 0 0 0 1 -1