3-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 491334
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)CN1CCOC1=O
• InChI: InChI=1S/C14H15FN2O3/c15-11-3-1-10(2-4-11)12-5-6-17(12)13(18)9-16-7-8-20-14(16)19/h1-4,12H,5-9H2
• InChIKey: DTABIONGHBVFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.306664
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7985997
• LogD (pH = 7.4): 0.7985997
• Log P: 0.7985997
• 摩尔折射率: 69.0097 cm^3
• 极化性: 26.477045 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3