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

• ChemBase编号: 701890
• 分子式: C19H17FN4O3S
• 平均质量: 400.4266832
• 单一同位素质量: 400.10053964
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1C(=O)OCC1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H17FN4O3S/c1-28-11-16(25)21-18-17-14(23-9-10-27-19(23)26)3-2-4-15(17)24(22-18)13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3,(H,21,22,25)
• InChIKey: XYGWKBJETPTAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.176812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2159278
• LogD (pH = 7.4): 3.2158604
• Log P: 3.2159293
• 摩尔折射率: 106.254 cm^3
• 极化性: 41.05219 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.86
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5