(4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 772248
• 分子式: C18H18FNO4
• 平均质量: 331.3382232
• 单一同位素质量: 331.12198628
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2C(=O)OC[C@@H]2c2ccccc2)c(cc1OC)F
• InChI: InChI=1S/C18H18FNO4/c1-22-16-8-13(14(19)9-17(16)23-2)10-20-15(11-24-18(20)21)12-6-4-3-5-7-12/h3-9,15H,10-11H2,1-2H3/t15-/m1/s1
• InChIKey: OPOOPXOKUKYWCC-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-(2-fluoro-4,5-dimethoxybenzyl)-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): 3.2009027
• LogD (pH = 7.4): 3.2009027
• Log P: 3.2009027
• 摩尔折射率: 85.9521 cm^3
• 极化性: 33.192974 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.23
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5