45527903 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 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 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 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 18 18 18 19 20 20 21 22 23 24 24 24 25 25 26 26 27 20 24 21 26 6 19 15 14 15 41 17 8 9 30 31 10 28 29 11 32 33 12 13 13 34 35 14 36 37 38 39 40 16 17 42 43 22 19 23 25 22 21 23 27 45 44 26 46 47 27 50 48 49 51 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 13.4039 13.4039 9.8074 7.1537 5.7524 8.8292 2 2.5878 2.4067 3.5823 3.4013 4.1701 3.989 5.1646 6.7469 7.3347 8.3292 10.7779 9.9119 12.51 12.51 8.9984 11.644 14.31 10.7779 14.31 11.644 2.7587 2.0305 1.5693 1.486 1.8052 2.45 3.2304 3.9585 4.341 3.6128 4.6056 4.9937 5.7219 5.5002 7.5056 6.7774 11.644 8.8694 14.519 14.9208 14.9208 14.519 10.241 11.644 1.0342 3.1035 0.0744 -0.8856 0.1325 -0.1335 -2.0855 -1.2765 -2.999 -1.381 -3.1035 -0.572 -2.2945 -0.6765 0.028 0.837 0.7325 1.5689 1.0689 1.5689 2.5689 1.4756 1.0689 1.5481 2.5689 2.5897 3.0689 -0.6805 -1.0047 -1.6395 -2.4322 -3.149 -3.6175 -3.6995 -3.3753 0.024 -0.3002 -2.3593 -1.2725 -0.9483 0.6989 1.433 1.1088 0.4489 2.0821 0.9644 1.6542 2.4836 3.1734 2.8789 3.6889 8 8 8 8 8 8 8 8 8 8 8 3 3 6 17 18 18 19 20 20 21 25 6 19 17 22 23 25 22 21 23 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 00000371E07B380000000000000000000000000000016000000034408000000000000091C000001E00140000000C0CE19E06308692D00400A903A57252008208002422002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1-cyclohexenyl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(cyclohexen-1-yl)ethyl]-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2O4/c24-21(22-9-8-15-4-2-1-3-5-15)14-17-13-19(27-23-17)16-6-7-18-20(12-16)26-11-10-25-18/h4,6-7,12-13H,1-3,5,8-11,14H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHNDSHYNAMAMPX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(=CC1)CCNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.17360725 27 0 0 0 0 0 0 0 1 -1