3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 354323
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H24N2O6/c1-19(2)17(23)21(18(24)27-19)12-16(22)20-10-8-13(9-11-20)26-15-7-5-4-6-14(15)25-3/h4-7,13H,8-12H2,1-3H3
• InChIKey: DXGGEMSGURRZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.089342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1170791
• LogD (pH = 7.4): 1.1170791
• Log P: 1.1170791
• 摩尔折射率: 95.3478 cm^3
• 极化性: 37.442627 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5