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

• ChemBase编号: 471761
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)Cc1c(onc1C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1Cc1c(C)noc1C)C
• InChI: InChI=1S/C12H18N2O3/c1-7(2)11-6-16-12(15)14(11)5-10-8(3)13-17-9(10)4/h7,11H,5-6H2,1-4H3/t11-/m1/s1
• InChIKey: FWSVNSQTWBYDOC-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-isopropyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-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): 1.5888078
• LogD (pH = 7.4): 1.5888497
• Log P: 1.5888503
• 摩尔折射率: 63.1241 cm^3
• 极化性: 23.9546 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.31
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3