3-(2-methylphenyl)-1-(1,2-oxazolidin-2-yl)-3-phenylpropan-1-one

• ChemBase编号: 462976
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C(=O)(N1OCCC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCO1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-15-8-5-6-11-17(15)18(16-9-3-2-4-10-16)14-19(21)20-12-7-13-22-20/h2-6,8-11,18H,7,12-14H2,1H3
• InChIKey: UBNPSJXVPHCNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(1,2-oxazolidin-2-yl)-3-phenylpropan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-1-(1,2-oxazolidin-2-yl)-3-phenylpropan-1-one
• 别名: 2-[3-(2-methylphenyl)-3-phenylpropanoyl]isoxazolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6697545
• LogD (pH = 7.4): 3.6697545
• Log P: 3.6697545
• 摩尔折射率: 87.5136 cm^3
• 极化性: 33.915092 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.51
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4