3MR
概要
| 表記: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE |
| 組成式: | C31 H42 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 502.691 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 | (4S)-4-(2-amino-6-phenoxyquinazolin-3(4H)-yl)-N,4-dicyclohexyl-N-methylbutanamide |
| OpenEye OEToolkits | 1.5.0 | (4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N,4-dicyclohexyl-N-methyl-butanamide |
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 | O=C(N(C)C1CCCCC1)CCC(N4C(=Nc3ccc(Oc2ccccc2)cc3C4)N)C5CCCCC5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N |
| SMILES | CACTVS | 3.341 | CN(C1CCCCC1)C(=O)CC[CH](C2CCCCC2)N3Cc4cc(Oc5ccccc5)ccc4N=C3N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C1CCCCC1)C(=O)CC[C@@H](C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C1CCCCC1)C(=O)CCC(C2CCCCC2)N3Cc4cc(ccc4N=C3N)Oc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | JKQCQYBXDQPJNC-LJAQVGFWSA-N |
