(4S)-3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 742831
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C21H22N2O5/c1-26-18-9-5-6-10-19(18)28-16-11-22(12-16)20(24)13-23-17(14-27-21(23)25)15-7-3-2-4-8-15/h2-10,16-17H,11-14H2,1H3/t17-/m1/s1
• InChIKey: NPYILKPRURMIHN-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.30971
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1420834
• LogD (pH = 7.4): 2.1420834
• Log P: 2.1420834
• 摩尔折射率: 100.6135 cm^3
• 极化性: 39.528748 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6