(4S)-3-[2-(2,3-dimethylphenoxy)ethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 855575
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CCOc1c(c(ccc1)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CCOc1cccc(c1C)C)C
• InChI: InChI=1S/C16H23NO3/c1-11(2)14-10-20-16(18)17(14)8-9-19-15-7-5-6-12(3)13(15)4/h5-7,11,14H,8-10H2,1-4H3/t14-/m1/s1
• InChIKey: GXDSRKKTLRBKCF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[2-(2,3-dimethylphenoxy)ethyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[2-(2,3-dimethylphenoxy)ethyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(2,3-dimethylphenoxy)ethyl]-4-isopropyl-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): 3.8397927
• LogD (pH = 7.4): 3.8397927
• Log P: 3.8397927
• 摩尔折射率: 77.9629 cm^3
• 极化性: 30.439806 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.49
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5