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

• ChemBase编号: 541572
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2N1C(=O)OCC1)NC(=O)COCCC
• Canonical SMILES: CCCOCC(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O4/c1-2-11-29-13-18(27)23-20-19-16(25-10-12-30-21(25)28)4-3-5-17(19)26(24-20)15-8-6-14(22)7-9-15/h3-9H,2,10-13H2,1H3,(H,23,24,27)
• InChIKey: MSKBPUHWKLJUQS-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-propoxyacetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-propoxyacetamide
• 别名: N-[1-(4-fluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 10.956334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3075616
• LogD (pH = 7.4): 3.3074489
• Log P: 3.3075635
• 摩尔折射率: 109.4998 cm^3
• 极化性: 42.371723 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: 3.47
• LOG S: -5.17
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7