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

• ChemBase编号: 607754
• 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(c1ccc(cc1)OC)CC)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)CN1C(=O)OC(C1=O)(C)C)C)CC
• InChI: InChI=1S/C18H24N2O5/c1-6-14(12-7-9-13(24-5)10-8-12)19(4)15(21)11-20-16(22)18(2,3)25-17(20)23/h7-10,14H,6,11H2,1-5H3
• InChIKey: DVHIFSUXCZBOQK-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-(4-methoxyphenyl)propyl]-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.044947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1284385
• LogD (pH = 7.4): 2.1284385
• Log P: 2.1284385
• 摩尔折射率: 90.919 cm^3
• 极化性: 35.605278 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: 2.32
• LOG S: -3.72
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6