(4S)-4-(propan-2-yl)-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 721844
• 分子式: C14H15F4NO3
• 平均质量: 321.2674128
• 单一同位素质量: 321.09880623
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)OC[C@@H]1C(C)C
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C14H15F4NO3/c1-6(2)8-5-22-14(20)19(8)4-7-9(15)11(17)13(21-3)12(18)10(7)16/h6,8H,4-5H2,1-3H3/t8-/m1/s1
• InChIKey: LNKLSQLHODCQMW-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(propan-2-yl)-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3065097
• LogD (pH = 7.4): 3.3065097
• Log P: 3.3065097
• 摩尔折射率: 69.2697 cm^3
• 极化性: 26.060432 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.08
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4