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

• ChemBase编号: 550375
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CN1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C18H24N2O5/c1-12(2)14-11-24-18(22)20(14)10-17(21)19-8-13(9-19)25-16-7-5-4-6-15(16)23-3/h4-7,12-14H,8-11H2,1-3H3/t14-/m1/s1
• InChIKey: WOEPXQDUUPXATC-CQSZACIVSA-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-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{2-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.323332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6619135
• LogD (pH = 7.4): 1.6619135
• Log P: 1.6619135
• 摩尔折射率: 89.7451 cm^3
• 极化性: 35.490646 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: 1.91
• LOG S: -3.37
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6