QXR
概要
表記: | N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide |
組成式: | C17 H19 Cl N2 O2 |
電荷: | 0 |
化学式量: | 318.798 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 | N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide |
OpenEye OEToolkits | 2.0.7 | 2-(3-chlorophenyl)-~{N}-[4-[(2-methylpropan-2-yl)oxy]pyridin-3-yl]ethanamide |
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 | O=C(Nc1cnccc1OC(C)(C)C)Cc1cccc(Cl)c1 |
InChI | InChI | 1.06 | InChI=1S/C17H19ClN2O2/c1-17(2,3)22-15-7-8-19-11-14(15)20-16(21)10-12-5-4-6-13(18)9-12/h4-9,11H,10H2,1-3H3,(H,20,21) |
InChIKey | InChI | 1.06 | QOGVQOIEARJILE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2 |
SMILES | CACTVS | 3.385 | CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(Cl)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl |