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

• ChemBase编号: 668756
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1c(c(ccc1F)F)F
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C13H14F3NO2/c1-7(2)11-6-19-13(18)17(11)5-8-9(14)3-4-10(15)12(8)16/h3-4,7,11H,5-6H2,1-2H3/t11-/m1/s1
• InChIKey: FKOGYRIGRUYFOH-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.321479
• LogD (pH = 7.4): 3.321479
• Log P: 3.321479
• 摩尔折射率: 62.5901 cm^3
• 极化性: 23.63815 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.74
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3