BR1
概要
表記: | (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol |
別名: | 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form |
組成式: | C22 H25 Br N2 O2 |
電荷: | 0 |
化学式量: | 429.35 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol |
OpenEye OEToolkits | 1.7.6 | (1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1 |
InChIKey | InChI | 1.03 | LMYCIAKTMGFSLZ-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3 |
SMILES | CACTVS | 3.370 | O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)O |