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

• ChemBase编号: 371153
• 分子式: C17H19F3N4O4
• 平均质量: 400.3523696
• 单一同位素质量: 400.13583977
• SMILES: n1(nc(c2c1cccc2OC(C)C)NC(=O)CN1C(=O)OCC1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)CC(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C17H19F3N4O4/c1-10(2)28-12-5-3-4-11-14(12)15(22-24(11)9-17(18,19)20)21-13(25)8-23-6-7-27-16(23)26/h3-5,10H,6-9H2,1-2H3,(H,21,22,25)
• InChIKey: PWZLASDOGLPDOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.093156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3891153
• LogD (pH = 7.4): 2.389035
• Log P: 2.3891187
• 摩尔折射率: 104.9011 cm^3
• 极化性: 35.44397 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7