68985691 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 8 8 8 7 7 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 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 19 19 20 20 20 9 10 12 20 16 18 16 17 19 37 38 7 8 9 21 8 22 23 24 25 26 27 11 12 13 28 14 15 16 15 29 30 18 19 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 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 4.732 6.4641 7.2731 5.6551 5.783 3 2 2.5 3.866 5.5981 5.5981 6.4641 6.4641 7.3301 7.3301 6.4641 5.9641 6.9641 5.3763 7.3301 2.8395 1.8923 1.4174 2.025 2.975 4.2646 3.4675 5.0611 7.8671 7.8671 7.3285 4.8623 4.9456 7.0201 7.8671 7.6401 5.4186 6.3997 -2.6315 -3.6315 0.9563 0.9563 3.6299 -2.6315 -2.6315 -3.4975 -2.1315 -2.1315 -1.1315 -2.6315 -0.6315 -2.1315 -1.1315 0.3685 1.9073 1.9073 2.7164 -4.1315 -2.0326 -2.0209 -2.8436 -3.896 -3.896 -1.6566 -1.6566 -0.8215 -2.4415 -0.8215 2.4089 3.0631 2.2704 -4.6684 -4.4415 -3.5946 4.1315 3.6947 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 10 10 11 12 13 14 17 16 18 16 17 11 12 13 14 15 15 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300000000000000000000000180000016000000030000000000000000001C000001E00100000000D0CE19E06328692481440A8032D72D4048288202F62200888A1B7ACD80F66BA84B53B9F392AE6C4119AA987FAFC3ECE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl]methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol-4-yl]methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O3/c1-18-13-5-4-11(15-17-12(7-16)9-20-15)6-14(13)19-8-10-2-3-10/h4-6,9-10H,2-3,7-8,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BAAGFVKQEIYSJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CO2)CN)OCC3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CO2)CN)OCC3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.13174244 20 0 0 0 0 0 0 0 1 -1