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

• ChemBase编号: 541035
• 分子式: C20H19FN4O3S
• 平均质量: 414.4532632
• 单一同位素质量: 414.11618971
• SMILES: n1(nc(c2c1cccc2N1C(=O)OCC1)NC(=O)C(SC)C)c1cc(F)ccc1
• Canonical SMILES: CSC(C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H19FN4O3S/c1-12(29-2)19(26)22-18-17-15(24-9-10-28-20(24)27)7-4-8-16(17)25(23-18)14-6-3-5-13(21)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,22,23,26)
• InChIKey: CEENBUWBIKDJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(methylsulfanyl)propanamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-(methylsulfanyl)propanamide
• 别名: N-[1-(3-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: 11.136104
• 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: 42.892536 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