658669 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 8 8 8 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 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 16 16 17 17 17 18 18 18 19 19 22 23 23 24 24 25 25 26 27 12 20 21 22 20 8 9 10 6 21 22 26 27 13 14 17 28 29 18 30 31 12 15 16 13 32 15 33 34 19 35 36 37 38 39 40 41 20 21 23 24 25 26 42 27 43 44 45 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 7.2622 9.0987 8.9942 3.732 9.9078 10.5769 11.2971 4.5961 2.8641 3.7359 6.3961 6.3961 5.5022 4.5961 5.5022 7.2622 2 2.8718 8.1282 8.1282 8.9942 10.0769 10.4836 9.8958 11.4781 10.3026 11.8849 3.2608 2.4637 3.9502 4.346 5.5094 4.0604 5.5094 7.2622 1.6879 1.4643 2.3121 2.5597 2.3361 3.1839 9.2792 11.8426 9.9382 12.5015 -2.2078 0.7867 -2.2078 -2.232 -0.6145 0.1286 3.7353 -1.7286 -1.7353 -3.2319 -0.7078 -1.7078 -2.2425 -0.687 -0.1731 -0.2078 -2.2386 -3.7353 -0.7078 -1.7078 -0.2078 0.9946 1.9082 2.7172 2.0127 3.6307 2.9263 -1.2588 -1.2619 -3.8137 -3.1219 -2.8624 -0.3749 0.4468 0.4122 -1.7029 -2.5507 -2.7744 -3.1995 -4.0473 -4.271 2.6524 1.5111 4.1323 2.9911 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 6 7 7 8 8 11 11 11 12 14 16 19 23 23 24 25 12 20 21 22 6 21 22 26 27 13 14 12 15 16 13 15 19 20 24 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C408000000000000081F000001E00080000000C0CC19A043ECE93081440AA0235F75C009288203D22201AD8213E6CD80C26FECCB59B8E3B28E7E819C8E987B4D0230E08000002000800001000000400100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-(diethylamino)-3-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N4O3/c1-3-24(4-2)15-6-5-14-11-16(20(25)26-17(14)12-15)19-23-22-18(27-19)13-7-9-21-10-8-13/h5-12H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 URQJDYDSJDZQGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.13789045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(O3)C4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(O3)C4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.13789045 27 0 0 0 0 0 0 0 1 -1