(4S)-3-[(4-methoxypyridin-2-yl)methyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 666537
• 分子式: C16H16N2O3
• 平均质量: 284.30984
• 单一同位素质量: 284.11609238
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C16H16N2O3/c1-20-14-7-8-17-13(9-14)10-18-15(11-21-16(18)19)12-5-3-2-4-6-12/h2-9,15H,10-11H2,1H3/t15-/m1/s1
• InChIKey: QUIZOGQGDFLBIO-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7729481
• LogD (pH = 7.4): 2.0738819
• Log P: 2.0796714
• 摩尔折射率: 76.5934 cm^3
• 极化性: 30.0765 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4