MDL | MFCD22741520 |
---|---|
InChIKey | XSFPZBUIBYMVEA-CELUQASASA-N |
Inchi | InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1 |
SMILES | O=C([C@H](CC1=CC=C(C=C1)C2=CC(O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(C)=N4)C(F)(F)F)=NC(N)=N2)N)OCC.O=C(C5=CC=CC=C5)NCC(O)=O |
LogP | 7.16200 |
---|---|
PSA | 197.57000 |
沸点 | Not available |
熔点 | Not available |
蒸气压 | Not available |
闪点 | Not available |
溶解度 | 生物体外In Vitro:DMSO溶解度≥ 28 mg/mL(37.13 mM)*"≥" means soluble可溶, but saturation unknown溶解度未知. |
密度 | Not available |
精确分子量 | 753.22900 |
---|---|
氢键供体数量 | 5 |
氢键受体数量 | 13 |
可旋转化学键数量 | 15 |
重原子数量 | 53 |
SMILES:CCOC(=O)[C@@H](N)CC1=CC=C(C=C1)C2=CC(=NC(N)=N2)O[C@@H](C(F)(F)F)C3=C(C=C(Cl)C=C3)N4N=C(C)C=C4.OC(=O)CNC(=O)C1=CC=CC=C1
ExSMILES:753.22925
InChI:
InChIKey:
IUPACName:
分子式:FormulaHtmlC27H26N6O3F3Cl·C9H9NO3