7UA
概要
| 表記: | 6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| 組成式: | C27 H29 N O5 |
| 電荷: | 0 |
| 化学式量: | 447.523 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 | 6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[cyclopropyl-[4-(furan-3-yl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid |
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 | c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H29NO5/c29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30) |
| InChIKey | InChI | 1.03 | JXTGKWHQFWZAGE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O |
