OHV
概要
| 表記: | benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate |
| 組成式: | C16 H21 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 303.356 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 | benzyl {4-[5-(hydroxymethyl)-1H-imidazol-2-yl]butyl}carbamate |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[4-[5-(hydroxymethyl)-1~{H}-imidazol-2-yl]butyl]carbamate |
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 | C(CCCc1ncc(CO)n1)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H21N3O3/c20-11-14-10-18-15(19-14)8-4-5-9-17-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10,20H,4-5,8-9,11-12H2,(H,17,21)(H,18,19) |
| InChIKey | InChI | 1.03 | NIZFBMMWDHTIBI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1 |
| SMILES | CACTVS | 3.385 | OCc1[nH]c(CCCCNC(=O)OCc2ccccc2)nc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)COC(=O)NCCCCc2[nH]c(cn2)CO |
