206044 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 61 62 63 64 65 66 8 8 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 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 5 5 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 23 23 24 24 24 26 26 27 27 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 38 38 38 14 15 16 22 25 29 25 28 63 28 37 38 11 21 25 13 22 13 14 39 40 12 41 42 17 18 16 43 44 19 20 24 19 45 20 46 47 48 28 49 50 23 26 27 51 52 53 30 54 31 55 33 34 32 56 32 57 58 35 59 36 60 37 61 37 62 64 65 66 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 54 55 56 57 58 59 60 61 62 63 64 65 66 6.6227 3.308 8.3548 6.6227 10.0868 9.2208 8.3548 7.4888 4.7861 5.7567 6.6227 6.6227 4.8907 5.7567 6.6227 3.9771 7.4888 5.7567 7.4888 5.7567 8.3548 3.808 3.4013 3.7692 7.4888 3.989 2.4067 9.2208 8.3548 3.5823 2 2.5878 9.2208 7.4888 9.2208 7.4888 8.3548 9.2208 5.9688 6.3673 6.4107 6.0121 5.5446 5.1461 8.0257 5.2198 8.0257 5.2198 7.9562 8.7533 4.3757 3.6403 3.1628 4.6056 2.0423 3.9467 1.3834 2.3356 9.7577 6.9518 9.7577 6.9518 10.6238 9.5308 9.7577 8.9108 -2.2785 -4.6149 3.7215 3.7215 1.7215 3.2215 7.7215 2.2215 -5.273 -3.7785 1.7215 0.7215 -4.2785 -2.7785 -1.2785 -3.8717 0.2215 0.2215 -0.7785 -0.7785 1.7215 -5.4809 -6.3944 -2.8936 3.2215 -7.2035 -6.499 2.2215 4.7215 -8.117 -7.4125 -8.2215 5.2215 5.2215 6.2215 6.2215 6.7215 8.2215 -4.3611 -3.6708 2.3041 1.6139 -2.1959 -2.8861 0.5315 0.5315 -1.0885 -1.0885 1.2466 1.2466 -2.7647 -2.2871 -3.0225 -7.1386 -5.9974 -8.6186 -7.4773 -8.7879 4.9115 4.9115 6.5315 6.5315 2.0315 7.6846 8.5315 8.7585 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 12 12 13 15 15 17 18 23 23 26 27 29 29 30 31 33 34 35 36 16 22 13 22 17 18 16 19 20 19 20 26 27 30 31 33 34 32 32 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001600000003060C000000000000001D400001E00000800000C0CE19E06328E93081640A803A5F25C048288202F6020089821BF4CD80E26B2C4B53B8F3B28E6C611D8A987DAD8228E21000000000000004200000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(4-methoxyphenoxy)-oxomethyl]-[[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]amino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methoxyphenoxy)carbonyl-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]benzyl]amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRLWJILLXJGJTD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.18965124 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H28N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.18965124 38 0 0 0 0 0 0 0 1 -1