DB0
概要
| 表記: | N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE |
| 組成式: | C19 H17 N O |
| 電荷: | 0 |
| 化学式量: | 275.344 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine |
| OpenEye OEToolkits | 1.5.0 | N-(benzo[b][1]benzoxepin-6-ylmethyl)-N-methyl-prop-2-yn-1-amine |
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 | 10.04 | C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13 |
| SMILES | CACTVS | 3.341 | CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3 |
| InChI | InChI | 1.03 | InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3 |
| InChIKey | InChI | 1.03 | QLMMOGWZCFQAPU-UHFFFAOYSA-N |
