2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide

• ChemBase编号: 692584
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CN1C(=O)OC(C1=O)(C)C)C)C
• InChI: InChI=1S/C18H24N2O5/c1-12(10-13-8-6-7-9-14(13)24-5)19(4)15(21)11-20-16(22)18(2,3)25-17(20)23/h6-9,12H,10-11H2,1-5H3
• InChIKey: PVWLPUKTRSMUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.090704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8945773
• LogD (pH = 7.4): 1.8945773
• Log P: 1.8945773
• 摩尔折射率: 91.15 cm^3
• 极化性: 35.60783 Å^3
• 极化表面积: 76.15 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: 2.11
• LOG S: -3.54
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6