3-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]-1,3-oxazolidin-2-one

• ChemBase编号: 673926
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: N1(c2c(c3c(nccc3)OC)cc(cc2)C)C(=O)OCC1
• Canonical SMILES: COc1ncccc1c1cc(C)ccc1N1CCOC1=O
• InChI: InChI=1S/C16H16N2O3/c1-11-5-6-14(18-8-9-21-16(18)19)13(10-11)12-4-3-7-17-15(12)20-2/h3-7,10H,8-9H2,1-2H3
• InChIKey: AEIBRDPWEGPSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9019635
• LogD (pH = 7.4): 2.9025416
• Log P: 2.902549
• 摩尔折射率: 78.4887 cm^3
• 极化性: 31.347122 Å^3
• 极化表面积: 51.66 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: 3.14
• LOG S: -3.96
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3