K3W
概要
| 表記: | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide |
| 組成式: | C28 H29 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 471.548 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C28H29N3O4/c1-18(2)31-28(33)24-11-6-5-10-23(24)27(30-31)20-12-14-25(35-4)19(16-20)13-15-26(32)29-21-8-7-9-22(17-21)34-3/h5-9,12,14,16-18,23-24H,10-11H2,1-4H3,(H,29,32)/t23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | FLXJAXHKQHLPKX-BJKOFHAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)c1 |
| SMILES | CACTVS | 3.385 | COc1cccc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC |
