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

• ChemBase编号: 561024
• 分子式: C20H19FN4O3S
• 平均质量: 414.4532632
• 单一同位素质量: 414.11618971
• SMILES: c1(nn(c2c1c(N1C(=O)OCC1)ccc2)c1ccc(cc1)F)NC(=O)C(SC)C
• Canonical SMILES: CSC(C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN4O3S/c1-12(29-2)19(26)22-18-17-15(24-10-11-28-20(24)27)4-3-5-16(17)25(23-18)14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,22,23,26)
• InChIKey: JHQJUXXEJCLKNT-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)propanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-(methylsulfanyl)propanamide
• 别名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 11.13612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.784692
• LogD (pH = 7.4): 3.7846177
• Log P: 3.7846935
• 摩尔折射率: 110.7479 cm^3
• 极化性: 42.89009 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: 3.56
• LOG S: -5.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5