1JT
概要
| 表記: | 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole |
| 組成式: | C20 H22 N2 O |
| 電荷: | 0 |
| 化学式量: | 306.401 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 | 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole |
| OpenEye OEToolkits | 1.7.6 | 3-[(4-methoxy-3-methyl-phenyl)methyl]-5,6,7,8-tetrahydrobenzo[f]benzimidazole |
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 | n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C |
| InChI | InChI | 1.03 | InChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3 |
| InChIKey | InChI | 1.03 | BBFOREFQNPCWBB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C |
| SMILES | CACTVS | 3.370 | COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4 |
