(4S)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 717189
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C17H22N2O4/c1-12-8-18(9-13(2)23-12)16(20)10-19-15(11-22-17(19)21)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13+,15-/m1/s1
• InChIKey: SHKLRERXHTVWMV-VNHYZAJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.311295
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3821126
• LogD (pH = 7.4): 1.3821126
• Log P: 1.3821126
• 摩尔折射率: 83.809 cm^3
• 极化性: 32.959194 Å^3
• 极化表面积: 59.08 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: 2.18
• LOG S: -3.38
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3