Y9X
概要
| 表記: | N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea |
| 組成式: | C27 H30 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 470.566 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-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea |
| OpenEye OEToolkits | 2.0.7 | 1-(4-methylphenyl)-3-[2-propoxy-3-propyl-5-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]urea |
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 | Cc1ccc(cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C27H30N6O2/c1-4-8-19-16-20(22-9-6-7-10-23(22)26-30-32-33-31-26)17-24(25(19)35-15-5-2)29-27(34)28-21-13-11-18(3)12-14-21/h6-7,9-14,16-17H,4-5,8,15H2,1-3H3,(H2,28,29,34)(H,30,31,32,33) |
| InChIKey | InChI | 1.06 | UCPMUXOPKQHTIZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3c4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3c4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCc1cc(cc(c1OCCC)NC(=O)Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCc1cc(cc(c1OCCC)NC(=O)Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4 |
