61W
概要
| 表記: | 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole |
| 別名: | PD144418 |
| 組成式: | C18 H22 N2 O |
| 電荷: | 0 |
| 化学式量: | 282.38 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 | 5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine |
| OpenEye OEToolkits | 2.0.4 | 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2~{H}-pyridin-5-yl)-1,2-oxazole |
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 | c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3 |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3 |
| InChIKey | InChI | 1.03 | FOQRKFCLRMMKAT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3 |
| SMILES | CACTVS | 3.385 | CCCN1CCC=C(C1)c2onc(c2)c3ccc(C)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCN1CCC=C(C1)c2cc(no2)c3ccc(cc3)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCCN1CCC=C(C1)c2cc(no2)c3ccc(cc3)C |
