N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 716086
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: n1n(c2c(c1NC(=O)CN1C(=O)OCC1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)CN1CCOC1=O
• InChI: InChI=1S/C21H21FN4O4/c1-13(2)30-17-5-3-4-16-19(17)20(23-18(27)12-25-10-11-29-21(25)28)24-26(16)15-8-6-14(22)7-9-15/h3-9,13H,10-12H2,1-2H3,(H,23,24,27)
• InChIKey: MTIJTUNZUBHWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.075953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2346807
• LogD (pH = 7.4): 3.2345958
• Log P: 3.2346828
• 摩尔折射率: 109.1257 cm^3
• 极化性: 42.368946 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.12
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6